QSAR Modeling of Bisbenzofuran Compounds using 2D-Descriptors as Antimalarial...ijtsrd
In the present study we have performed Quantitative structure activity relationship (QSAR) analysis for 43bisbenzofuran derivatives to estimate the antimalarial activity using some 2D descriptors. Several significant QSAR models has been calculated for predicting the antimalarial activity (“logIC50) of these molecules by using the multiple linear regression (MLR) technique. Among the obtained QSAR models, a four parametric model was most significant having R2=0.9502. An external set was used for confirming the predictive power of the models. High correlation between experimental and predicted antimalarial activity values, was obtained in the validation approach that displayed the good modality of the derived QSAR models. Tripti Kaushal | Anita K | Bashirulla Shaik | Vijay K. Agrawal"QSAR Modeling of Bisbenzofuran Compounds using 2D-Descriptors as Antimalarial Agents" Published in International Journal of Trend in Scientific Research and Development (ijtsrd), ISSN: 2456-6470, Volume-2 | Issue-2 , February 2018, URL: http://www.ijtsrd.com/papers/ijtsrd9497.pdf http://www.ijtsrd.com/chemistry/other/9497/qsar-modeling-of-bisbenzofuran-compounds-using-2d-descriptors-as-antimalarial-agents/tripti-kaushal
Nc state lecture v2 Computational ToxicologySean Ekins
The document discusses computational approaches to modeling various aspects of toxicology, including physicochemical properties, quantitative structure-activity relationships, and interactions with proteins and pathways involved in toxicity. It provides examples of modeling properties like solubility and lipophilicity, as well as targets like cytochrome P450 enzymes and the pregnane X receptor. Statistical methodologies for building predictive models are also reviewed. The future of crowdsourced drug discovery is briefly mentioned.
Mycobacterium Tuberculosis cause severe disease of lungs known as Tuberculosis. It is a major cause
of morbidity and mortality even in the emerging countries also. However, to prepare an antibiotics drug against Mycobacterium tuberculosis is a major challenge
Alternative and integrated testing strategiesEFSA EU
The document discusses alternative and integrated testing strategies for toxicity assessment. It describes the development of such strategies over time, from early proposals in 2002 for integrated testing schemes, to the current use of adverse outcome pathways (AOPs) and predictive toxicology approaches using cellular assays. Validation and regulatory acceptance of alternative methods has allowed reduction in animal testing, especially for skin and eye irritation/corrosion hazards.
This document discusses various in silico software tools used for predicting genotoxicity and mutagenicity. It provides a table summarizing several software tools, including the prediction method used, applicable endpoints like mutagenicity and carcinogenicity, availability, and whether it is freely available or commercial. The table lists tools like TOPKAT, VEGA, Derek Nexus, ACD/Tox Suite, and others. It then discusses these and additional tools in more detail, focusing on the prediction approaches, models, and endpoints like developmental toxicity, reproductive toxicity, and endocrine disruption potential.
I am a Science graduate with PhD in Biology and MsC in Biotechnology. During my four years’ degree and as a main research grant contractor I gained invaluable experience in laboratory practices GLP and learnt key techniques such as spectrophotometry, chromatography (HPLC, TLC).
I am result driven and motivated person with attention to detail who enjoy working in a challenging and dynamic environment, independently as a part of multidisciplinary team. I feel I have the necessary transferable skills to meet the requirements for work in an industry environment.
I am currently enrolled in a professional up skilling program for a Pharmaceutical Industry run by Innopharma Labs in conjunction with ITT Dublin. This course cover topics such as Lean Thinking, Regulatory affairs and GMP, Medice device operation, Aseptic processing, Process Chemistry, Bio process technology, CAPA, Quality Risk Management and Validation.
Intro to in silico drug discovery 2014Lee Larcombe
This document provides an overview of in silico drug design with a focus on safety and efficacy. It discusses using computational approaches to model molecular interactions for small molecule drugs and biologics. For small molecules, it describes obtaining protein structures, simulating binding via docking, and considering absorption and toxicity. For biologics like antibodies, it discusses engineering for reduced immunogenicity and improved half-life via Fc modifications. The goal is developing safer, more effective therapies through computational analysis and protein design.
QSAR Modeling of Bisbenzofuran Compounds using 2D-Descriptors as Antimalarial...ijtsrd
In the present study we have performed Quantitative structure activity relationship (QSAR) analysis for 43bisbenzofuran derivatives to estimate the antimalarial activity using some 2D descriptors. Several significant QSAR models has been calculated for predicting the antimalarial activity (“logIC50) of these molecules by using the multiple linear regression (MLR) technique. Among the obtained QSAR models, a four parametric model was most significant having R2=0.9502. An external set was used for confirming the predictive power of the models. High correlation between experimental and predicted antimalarial activity values, was obtained in the validation approach that displayed the good modality of the derived QSAR models. Tripti Kaushal | Anita K | Bashirulla Shaik | Vijay K. Agrawal"QSAR Modeling of Bisbenzofuran Compounds using 2D-Descriptors as Antimalarial Agents" Published in International Journal of Trend in Scientific Research and Development (ijtsrd), ISSN: 2456-6470, Volume-2 | Issue-2 , February 2018, URL: http://www.ijtsrd.com/papers/ijtsrd9497.pdf http://www.ijtsrd.com/chemistry/other/9497/qsar-modeling-of-bisbenzofuran-compounds-using-2d-descriptors-as-antimalarial-agents/tripti-kaushal
Nc state lecture v2 Computational ToxicologySean Ekins
The document discusses computational approaches to modeling various aspects of toxicology, including physicochemical properties, quantitative structure-activity relationships, and interactions with proteins and pathways involved in toxicity. It provides examples of modeling properties like solubility and lipophilicity, as well as targets like cytochrome P450 enzymes and the pregnane X receptor. Statistical methodologies for building predictive models are also reviewed. The future of crowdsourced drug discovery is briefly mentioned.
Mycobacterium Tuberculosis cause severe disease of lungs known as Tuberculosis. It is a major cause
of morbidity and mortality even in the emerging countries also. However, to prepare an antibiotics drug against Mycobacterium tuberculosis is a major challenge
Alternative and integrated testing strategiesEFSA EU
The document discusses alternative and integrated testing strategies for toxicity assessment. It describes the development of such strategies over time, from early proposals in 2002 for integrated testing schemes, to the current use of adverse outcome pathways (AOPs) and predictive toxicology approaches using cellular assays. Validation and regulatory acceptance of alternative methods has allowed reduction in animal testing, especially for skin and eye irritation/corrosion hazards.
This document discusses various in silico software tools used for predicting genotoxicity and mutagenicity. It provides a table summarizing several software tools, including the prediction method used, applicable endpoints like mutagenicity and carcinogenicity, availability, and whether it is freely available or commercial. The table lists tools like TOPKAT, VEGA, Derek Nexus, ACD/Tox Suite, and others. It then discusses these and additional tools in more detail, focusing on the prediction approaches, models, and endpoints like developmental toxicity, reproductive toxicity, and endocrine disruption potential.
I am a Science graduate with PhD in Biology and MsC in Biotechnology. During my four years’ degree and as a main research grant contractor I gained invaluable experience in laboratory practices GLP and learnt key techniques such as spectrophotometry, chromatography (HPLC, TLC).
I am result driven and motivated person with attention to detail who enjoy working in a challenging and dynamic environment, independently as a part of multidisciplinary team. I feel I have the necessary transferable skills to meet the requirements for work in an industry environment.
I am currently enrolled in a professional up skilling program for a Pharmaceutical Industry run by Innopharma Labs in conjunction with ITT Dublin. This course cover topics such as Lean Thinking, Regulatory affairs and GMP, Medice device operation, Aseptic processing, Process Chemistry, Bio process technology, CAPA, Quality Risk Management and Validation.
Intro to in silico drug discovery 2014Lee Larcombe
This document provides an overview of in silico drug design with a focus on safety and efficacy. It discusses using computational approaches to model molecular interactions for small molecule drugs and biologics. For small molecules, it describes obtaining protein structures, simulating binding via docking, and considering absorption and toxicity. For biologics like antibodies, it discusses engineering for reduced immunogenicity and improved half-life via Fc modifications. The goal is developing safer, more effective therapies through computational analysis and protein design.
QSAR Study on Antitubercular Drug DerivativesLydia Yeshitla
A quantitative structure-activity relationship study was conducted to predict new anti-tuberculosis agents. QSAR models were developed using descriptors of molecular structure calculated by software. Model selection methods identified the most significant descriptors. The best model had a high R-squared value and could accurately predict antitubercular activity. Future work involves testing top predicted molecules and expanding the study to other molecular structures.
Ross Halliday has over 30 years of experience as an entomologist, with expertise in pest control, research, and education. He has owned his own pest control business, worked as an entomologist for various companies, published over 30 papers, and taught college courses. Currently he works as a technician for Willard's Pest Control providing residential and commercial pest control services.
Introduction: Chalcone, isoxazole and acridines have diverse biological activities. A series of novel chalcone and isoxazole substituted 9-anilinoacridines were synthesized for their antibacterial, larvicidal, activities.
Methods: A series of novel chalcone and isoxazole substituted 9-anilinoacridines (3a-h and 4a-h) were synthesized from 9-chloroacridine by microwave irradiation method. The antibacterial evaluation was performed by cup-plate method and screened for their larvicidal activity by larval bioassay method.
Modelling the Kinetic of UV Water DisinfectionMichael George
This document summarizes a study that models the kinetic of UV water disinfection. Two kinetic models, Chick-Watson and Hom, were tested on their ability to model the disinfection of E. coli and L. Helveticus bacteria under UV light alone, UV with TiO2 photocatalyst, and UV with ZnO photocatalyst. Both models fitted the experimental data for disinfection of E. coli but neither model fitted the data for disinfection of L. Helveticus, showing the limitations of empirical models in representing all microorganisms. The document concludes the parameters in empirical models have no physical meaning and the models cannot be generalized to all cases of microbial disinfection.
Immunobiology and new challenges in drug developmentDr Kurt Sales
This document provides an agenda and background information for an immunobiology day event hosted by Charles River Laboratories. The event will cover regulatory frameworks for developing biological therapeutics, suitable animal species for testing, bioanalysis techniques, immunophenotyping assays, and challenges of pharmacokinetics for large molecules. Speakers will discuss regulatory guidelines, validating cell-based assays, analyzing macromolecules, using nonhuman primates in safety testing, and strategies for drug metabolism and pharmacokinetics research on large molecules. Attendees will learn about typical development programs and challenges in preclinical testing of biotherapeutics.
The Laboratory of Mathematical Chemistry (LMC) was established 30 years ago, in Burgas, Bulgaria, within the University ‘Prof. Dr. Asen Zlatarov’.
Nowadays, the Laboratory is one of the most influential molecular modelling labs worldwide.
Molecular docking is a method for predicting how two molecules, such as a ligand and its protein target, will interact and fit together in three dimensions. Docking has become an important tool in drug discovery for identifying potential binding conformations between drug candidates and protein targets. The key steps in a typical docking workflow involve selecting the receptor and ligand molecules, then using software to computationally predict the orientation of binding and evaluate the fit through scoring functions. Popular molecular docking software packages include AutoDock, GOLD, and Glide. Applications of docking include virtual screening in drug discovery and lead optimization.
Cresset is a computational chemistry company that provides software and consulting services to pharmaceutical and biotech companies. It has over 15 years of experience, 270+ projects delivered globally, and customers in North America, Europe, India, China, Japan and Korea. Cresset's expert computational chemists use ligand-based and structure-based modeling workflows to help customers gain insights into protein-ligand binding and design new molecules. Case studies demonstrate how Cresset has helped discover new hits and develop patents for clients. Testimonials from CEOs and heads of research praise Cresset's knowledge, collaboration, and ability to advance drug discovery projects.
Efficient Searching and Similarity of Unmapped Reactions: Application to ELN ...NextMove Software
The document discusses challenges in analyzing reaction data from electronic laboratory notebooks (ELNs) to better understand chemical reactions. It outlines approaches to standardize reaction representation, define reaction identity, improve reaction depiction and searching, calculate reaction similarity, and classify reactions. The goal is to enable medicinal chemists to make more effective use of reaction data in ELNs to improve drug discovery processes.
1. Collaboration and data sharing in science is essential but requires technological and cultural changes to allow for analysis and insights.
2. Improving data sharing across organizations is challenging due to heterogeneous systems and social barriers.
3. The Medicines Discovery Catapult is supporting the biopharma sector by developing solutions to improve data interpretation, collaborative data sharing between organizations, and by matching industry challenges to technology providers.
Why Novel Antibacterial Discovery is so Hardwarwick_amr
This document discusses the challenges of novel antibacterial discovery and potential strategies to address it. It notes that no new classes of antibiotics have been registered since 1984, despite efforts focused on single enzyme targets which often lead to resistance. Successful strategies may include pursuing multi-target agents less prone to resistance, understanding physicochemical properties required for entry into gram-negative bacteria, and taking a more empirical screening-based approach informed by these insights. Combination therapies may also help prevent resistance from single mutations. Overall, antibacterial discovery is a multi-faceted problem requiring consideration of targets, resistance potential, and mechanisms of bacterial entry and efflux.
Introduction to In silico engineering for biologicsLee Larcombe
A subset of slides from "Introduction to in silico drug discovery" focussed just on the engineering considerations for biologics / antibody therapeutics
This document outlines a plan to develop nanoparticle formulations of immunostimulant semi-synthetic drugs to enhance immunity in immunocompromised patients. The objectives are to formulate and characterize nanoparticles, evaluate their effects on immunity through in vitro and in vivo studies, and compare the results to conventional drug formulations. The expected outcome is that the nanoparticle formulations will have greater bioavailability and longer duration of action, making them more effective at boosting immunity. The methodology involves preformulation studies, nanoparticle preparation and optimization techniques, characterization, and pharmacological evaluation of immune responses.
This research proposal aims to investigate the use of developmental instability as a sensitive measure of environmental health by studying the effects of two common contaminants, atrazine and copper, on crayfish. Crayfish will be raised in tanks with varying concentrations of each contaminant. Their developmental asymmetry will then be measured using morphometric analysis to determine if higher contaminant levels correlate with increased asymmetry, indicating perturbed development. The proposal expects to find a relationship between contaminant levels and developmental instability, establishing this metric as a useful indicator of environmental stress before major impacts occur.
Application of adverse outcome pathways in chemical risk assessment, Dan Vill...OECD Environment
On 30 April 2019, the OECD organised a webinar on the Adverse Outcome Pathway (AOP) framework. The AOP framework is a collaborative tool that applies an innovative approach for collecting mechanistic knowledge from various sources that can eventually support chemical safety assessment.
The following questions were addressed:
What is the AOP framework and why should you care?
Why are we developing AOPs?
Why collaborations are encouraged and why should scientific societies be brought in?
What are the opportunities for collaboration in AOP development?
Michael Dickens is seeking a career in scientific research based in a laboratory. He has a PhD in medicinal chemistry from the University of Nottingham where he synthesized over 150 novel compounds, established structure-activity relationships, and produced a lead compound 30 times more potent. He has strong laboratory skills in organic synthesis, characterization techniques like NMR and HPLC, and safety compliance. Previous experience includes teaching assistant roles and volunteer work in addition to his research accomplishments.
This document provides an overview of centrifugal microfluidic platforms and their applications. It discusses how centrifugal microfluidics has matured into a technology with commercial products, covering clinical chemistry, immunodiagnostics, and more. New fluidic functions continue to expand its capabilities. The document reviews centrifugal microfluidic unit operations and how they can be combined into process chains to automate laboratory workflows. It also analyzes how novel unit operations could enable more complex applications by storing pneumatic energy or reagents. Centrifugal microfluidics provides advantages over other microfluidic actuation methods like closed, pump-free liquid handling and scalable processed volumes.
Wityak 2015 JMC Lead optimization towards PoC tools for HD with a 4-pyrazol-...Alex Kiselyov
1. Researchers identified compound 9t as a promising pan-JNK inhibitor for testing in Huntington's disease models based on its sub-micromolar activity in cellular assays, favorable permeability properties, and low potential for efflux.
2. Compound 9t showed brain penetration in mice after oral dosing but its exposure was limited by rapid plasma clearance. Co-administering 9t with a cytochrome P450 inhibitor increased its brain exposure levels.
3. The goal was to optimize a 4-(1H-pyrazol-4-yl)pyrimidine class of compounds into a pan-JNK inhibitor with properties suitable for proof-of-concept studies in Huntington's disease, including
QSAR Study on Antitubercular Drug DerivativesLydia Yeshitla
A quantitative structure-activity relationship study was conducted to predict new anti-tuberculosis agents. QSAR models were developed using descriptors of molecular structure calculated by software. Model selection methods identified the most significant descriptors. The best model had a high R-squared value and could accurately predict antitubercular activity. Future work involves testing top predicted molecules and expanding the study to other molecular structures.
Ross Halliday has over 30 years of experience as an entomologist, with expertise in pest control, research, and education. He has owned his own pest control business, worked as an entomologist for various companies, published over 30 papers, and taught college courses. Currently he works as a technician for Willard's Pest Control providing residential and commercial pest control services.
Introduction: Chalcone, isoxazole and acridines have diverse biological activities. A series of novel chalcone and isoxazole substituted 9-anilinoacridines were synthesized for their antibacterial, larvicidal, activities.
Methods: A series of novel chalcone and isoxazole substituted 9-anilinoacridines (3a-h and 4a-h) were synthesized from 9-chloroacridine by microwave irradiation method. The antibacterial evaluation was performed by cup-plate method and screened for their larvicidal activity by larval bioassay method.
Modelling the Kinetic of UV Water DisinfectionMichael George
This document summarizes a study that models the kinetic of UV water disinfection. Two kinetic models, Chick-Watson and Hom, were tested on their ability to model the disinfection of E. coli and L. Helveticus bacteria under UV light alone, UV with TiO2 photocatalyst, and UV with ZnO photocatalyst. Both models fitted the experimental data for disinfection of E. coli but neither model fitted the data for disinfection of L. Helveticus, showing the limitations of empirical models in representing all microorganisms. The document concludes the parameters in empirical models have no physical meaning and the models cannot be generalized to all cases of microbial disinfection.
Immunobiology and new challenges in drug developmentDr Kurt Sales
This document provides an agenda and background information for an immunobiology day event hosted by Charles River Laboratories. The event will cover regulatory frameworks for developing biological therapeutics, suitable animal species for testing, bioanalysis techniques, immunophenotyping assays, and challenges of pharmacokinetics for large molecules. Speakers will discuss regulatory guidelines, validating cell-based assays, analyzing macromolecules, using nonhuman primates in safety testing, and strategies for drug metabolism and pharmacokinetics research on large molecules. Attendees will learn about typical development programs and challenges in preclinical testing of biotherapeutics.
The Laboratory of Mathematical Chemistry (LMC) was established 30 years ago, in Burgas, Bulgaria, within the University ‘Prof. Dr. Asen Zlatarov’.
Nowadays, the Laboratory is one of the most influential molecular modelling labs worldwide.
Molecular docking is a method for predicting how two molecules, such as a ligand and its protein target, will interact and fit together in three dimensions. Docking has become an important tool in drug discovery for identifying potential binding conformations between drug candidates and protein targets. The key steps in a typical docking workflow involve selecting the receptor and ligand molecules, then using software to computationally predict the orientation of binding and evaluate the fit through scoring functions. Popular molecular docking software packages include AutoDock, GOLD, and Glide. Applications of docking include virtual screening in drug discovery and lead optimization.
Cresset is a computational chemistry company that provides software and consulting services to pharmaceutical and biotech companies. It has over 15 years of experience, 270+ projects delivered globally, and customers in North America, Europe, India, China, Japan and Korea. Cresset's expert computational chemists use ligand-based and structure-based modeling workflows to help customers gain insights into protein-ligand binding and design new molecules. Case studies demonstrate how Cresset has helped discover new hits and develop patents for clients. Testimonials from CEOs and heads of research praise Cresset's knowledge, collaboration, and ability to advance drug discovery projects.
Efficient Searching and Similarity of Unmapped Reactions: Application to ELN ...NextMove Software
The document discusses challenges in analyzing reaction data from electronic laboratory notebooks (ELNs) to better understand chemical reactions. It outlines approaches to standardize reaction representation, define reaction identity, improve reaction depiction and searching, calculate reaction similarity, and classify reactions. The goal is to enable medicinal chemists to make more effective use of reaction data in ELNs to improve drug discovery processes.
1. Collaboration and data sharing in science is essential but requires technological and cultural changes to allow for analysis and insights.
2. Improving data sharing across organizations is challenging due to heterogeneous systems and social barriers.
3. The Medicines Discovery Catapult is supporting the biopharma sector by developing solutions to improve data interpretation, collaborative data sharing between organizations, and by matching industry challenges to technology providers.
Why Novel Antibacterial Discovery is so Hardwarwick_amr
This document discusses the challenges of novel antibacterial discovery and potential strategies to address it. It notes that no new classes of antibiotics have been registered since 1984, despite efforts focused on single enzyme targets which often lead to resistance. Successful strategies may include pursuing multi-target agents less prone to resistance, understanding physicochemical properties required for entry into gram-negative bacteria, and taking a more empirical screening-based approach informed by these insights. Combination therapies may also help prevent resistance from single mutations. Overall, antibacterial discovery is a multi-faceted problem requiring consideration of targets, resistance potential, and mechanisms of bacterial entry and efflux.
Introduction to In silico engineering for biologicsLee Larcombe
A subset of slides from "Introduction to in silico drug discovery" focussed just on the engineering considerations for biologics / antibody therapeutics
This document outlines a plan to develop nanoparticle formulations of immunostimulant semi-synthetic drugs to enhance immunity in immunocompromised patients. The objectives are to formulate and characterize nanoparticles, evaluate their effects on immunity through in vitro and in vivo studies, and compare the results to conventional drug formulations. The expected outcome is that the nanoparticle formulations will have greater bioavailability and longer duration of action, making them more effective at boosting immunity. The methodology involves preformulation studies, nanoparticle preparation and optimization techniques, characterization, and pharmacological evaluation of immune responses.
This research proposal aims to investigate the use of developmental instability as a sensitive measure of environmental health by studying the effects of two common contaminants, atrazine and copper, on crayfish. Crayfish will be raised in tanks with varying concentrations of each contaminant. Their developmental asymmetry will then be measured using morphometric analysis to determine if higher contaminant levels correlate with increased asymmetry, indicating perturbed development. The proposal expects to find a relationship between contaminant levels and developmental instability, establishing this metric as a useful indicator of environmental stress before major impacts occur.
Application of adverse outcome pathways in chemical risk assessment, Dan Vill...OECD Environment
On 30 April 2019, the OECD organised a webinar on the Adverse Outcome Pathway (AOP) framework. The AOP framework is a collaborative tool that applies an innovative approach for collecting mechanistic knowledge from various sources that can eventually support chemical safety assessment.
The following questions were addressed:
What is the AOP framework and why should you care?
Why are we developing AOPs?
Why collaborations are encouraged and why should scientific societies be brought in?
What are the opportunities for collaboration in AOP development?
Michael Dickens is seeking a career in scientific research based in a laboratory. He has a PhD in medicinal chemistry from the University of Nottingham where he synthesized over 150 novel compounds, established structure-activity relationships, and produced a lead compound 30 times more potent. He has strong laboratory skills in organic synthesis, characterization techniques like NMR and HPLC, and safety compliance. Previous experience includes teaching assistant roles and volunteer work in addition to his research accomplishments.
This document provides an overview of centrifugal microfluidic platforms and their applications. It discusses how centrifugal microfluidics has matured into a technology with commercial products, covering clinical chemistry, immunodiagnostics, and more. New fluidic functions continue to expand its capabilities. The document reviews centrifugal microfluidic unit operations and how they can be combined into process chains to automate laboratory workflows. It also analyzes how novel unit operations could enable more complex applications by storing pneumatic energy or reagents. Centrifugal microfluidics provides advantages over other microfluidic actuation methods like closed, pump-free liquid handling and scalable processed volumes.
Wityak 2015 JMC Lead optimization towards PoC tools for HD with a 4-pyrazol-...Alex Kiselyov
1. Researchers identified compound 9t as a promising pan-JNK inhibitor for testing in Huntington's disease models based on its sub-micromolar activity in cellular assays, favorable permeability properties, and low potential for efflux.
2. Compound 9t showed brain penetration in mice after oral dosing but its exposure was limited by rapid plasma clearance. Co-administering 9t with a cytochrome P450 inhibitor increased its brain exposure levels.
3. The goal was to optimize a 4-(1H-pyrazol-4-yl)pyrimidine class of compounds into a pan-JNK inhibitor with properties suitable for proof-of-concept studies in Huntington's disease, including
The document summarizes opportunities for exporting cheese to Nordic countries. It provides details on the populations, economies, retail environments, values, and cultural considerations for Denmark, Norway, Sweden, Finland, and the region as a whole. Key points include that the Nordic countries value honesty, equality, nature, and pragmatism. Retail is consolidated and discounters have significant market share. The Christmas season is important for sales. Researching current events and visiting markets are recommended for understanding opportunities in the region.
The New Raw Materials and Data ChemistryChris Thorpe
A talk for Mashupevent's first Mixer about how there really is no such thing as social media as a generic term, but how there are lots of new streams of data which can be used as the raw materials to make new tools to provide intrinsic value to businesses.
The document provides information about hallucinogenic drugs including LSD, PCP, MDMA, and their effects. It discusses how hallucinogens affect neurotransmitter systems in the brain, their physical and psychological effects, risks of flashbacks and bad trips, and implications for employment if usage is disclosed. The purpose is to educate students on the consequences of hallucinogen use through summaries of different drugs and trends in use.
Hallucinogenic drugs alter perception and brain function by acting on serotonin levels in the central nervous system. Two common hallucinogens are LSD (acid) and psilocybin mushrooms, both of which can cause hallucinations and distorted perceptions of reality. Short term effects include altered thinking and sensations, while long term effects may include flashbacks, changes in memory and focus.
Psychedelic drugs include both naturally occurring substances like peyote and psilocybin mushrooms as well as synthetic compounds like LSD. They work by binding to serotonin receptors in the brain and disrupting normal serotonin signaling, leading to altered perceptions and hallucinations. While some psychedelics have traditional spiritual and religious uses, their effects are unpredictable and can include both pleasant and frightening experiences depending on factors like dosage and mindset. Many remain illegal due to concerns about their risks and lack of accepted medical applications.
Triazenes : A Versatile Tool In Medicinal Chemistry [Autosaved]Balmukund Thakkar
Triazenes are versatile compounds in medicinal chemistry and organic synthesis. They can be easily synthesized from readily available anilines or alkyl azides. In medicinal chemistry, triazenes act as alkylating agents and are used clinically for treating cancers like malignant melanoma. They are metabolized in vivo to active metabolites that alkylate DNA. In organic synthesis, triazenes serve as useful masking groups for amines and iodoarenes. They also enable the synthesis of various heterocycles and extended phenylacetylene systems through reactions like cycloaddition and acetylene coupling. Triazenes thus provide important applications in pharmacology and synthetic organic chemistry.
This document provides information about hallucinogenic drugs. It defines hallucinogens as chemical substances that alter thoughts, mood and perception. Several classes of hallucinogens are described, including indolealkylamines like LSD and psilocybin, phenylethylamines like mescaline, and anticholinergics like atropine. The neuropharmacology of hallucinogens is discussed, with many acting as agonists or antagonists of serotonin receptors. Designer drugs are mentioned as structurally altered analogs of controlled substances designed to mimic effects while avoiding legal classification. Historical and religious uses of hallucinogens are briefly outlined.
Introduction to Psychedelic Chemistry: The Science Behind the TripMonty Flinsch
Do you know your ergolines, tryptamines and phenethylamines? Learn the essential chemistry of psychedelics. Expanded consciousness is something that people have pursued since before recorded history. In the modern western world, psychedelic drugs are a common tool used to explore the universe both inside and outside ourselves. This workshop is an introduction to what psychedelics are, their structure, benefits, and dangers. Come learn about the chemistry, natural sources, physical makeup, and effects of different psychedelic drugs. (Note: this presentation does NOT cover synthesis or extraction of psychedelic drugs.) Saturday 12:30-1:30pm By: Doctor Triptamine
LSD can temporarily impair judgment and increase risk of accidents. Users may experience "flashbacks" where they re-experience effects of LSD days after use, though these are generally short-lived and mild. Albert Hofmann first synthesized LSD in 1938 while researching medical applications. LSD has unpredictable short-term effects like dilated pupils and altered sensations, but can cause hallucinations at high doses. Long-term effects may include flashbacks or developing psychoses like schizophrenia. While not addictive, users can build a tolerance requiring higher doses for effects. LSD is used by teenagers and young adults, especially at concerts and raves.
LSD was first synthesized in 1938 and introduced as a drug in 1947 under the name Delysid to treat conditions like alcoholism and pain. It was believed to be useful for psychotherapy by unblocking repressed memories. However, possession of LSD was made illegal in the US in 1968. Chemically, LSD is similar to serotonin and its formula is C20H25N3O. It produces strong physical effects like increased blood pressure and psychological effects like altered senses and losing one's identity that can last up to 14 hours. While generally not dangerous, multiple uses can cause brain damage and flashbacks can occur months later.
ACRI is a leading clinical research training institute in Bangalore.
ACRI creates a value add for every degree. Our PGDCRCDM course is approved by the Mysore University. Graduates and Post Graduates and even PhDs have trained with us and got enviable positions in the Clinical Research Industry. ACRI supplements University training with Industry based training, coupled with hands-on internships and projects based on real case studies. The ACRI brand gives the individual the confidence and expertise to join the ever-growing workforce both in the country and abroad.
This document discusses the medicinal chemistry of salicylic acid. It describes the synthesis of salicylic acid via diazotization and Kolbe's reactions. It also outlines the structure activity relationship of salicylic acid, noting that the ortho position of the -OH group is essential for activity and other substitutions or changes can decrease potency or increase toxicity.
1. The document discusses the processes involved in a drug molecule traveling through the human body from administration to reaching its target site, known as pharmacokinetics.
2. Pharmacokinetics involves absorption of the drug into systemic circulation, distribution of the drug via blood plasma to tissues and organs, and elimination of the drug from the body through biotransformation or excretion.
3. For a drug to have an effect, it must reach the biophase, or site of action, at an appropriate concentration by passing through biological barriers in the body via processes like passive diffusion, carrier-mediated transport, vesicular transport, or paracellular transport between cells.
Hallucinogens are a category of drugs that can cause altered perceptions such as sights, sounds, feelings, and the sense of time. They have been used throughout history by various cultures for spiritual purposes or medical use. Common hallucinogenic drugs include LSD, psilocybin mushrooms, PCP, mescaline, ketamine, and ecstasy. While some can be physically dangerous, all can potentially cause psychological dependence or long-term mental health issues from continued use. Side effects range from changes in mood to more severe reactions like convulsions or death.
The document discusses hallucinogenic drugs, their effects, mechanisms, and history of use. It defines hallucinogens as drugs that induce unusual mental experiences like dreams, trance, or insanity by altering consciousness, perception, thought, and emotion. Common hallucinogens are derived from fungi, plants, and animals and include LSD, psilocybin, mescaline, ketamine, and PCP. The document outlines criteria for classifying hallucinogens and categories such as psychedelics, dissociatives, and deliriants. It notes the unpredictable nature of hallucinogens and discusses their current legal status and debates around regulation.
Drug abuse and society drug presentations: Spring 2013Brian Piper
This presentation is on recreational drugs as part of a elective course for 2nd and 3rd year pharmacy students. The instructions were to include what is known about history, pharmacodynamics, pharmacokinetics including common routes of administration, overdose potential, and recent epidemiology.
The class chose some older agents (peyote, LSD, mushrooms, cocaine), others that have only become more popular recently (bath sats, synthetic cannabinoids), and some medical drugs (methylphenidate, oxycontin).
A brief description of some important topics of pharmaceutical chemistry like lead compounds bioactive compounds and prodrugs &soft drugs which are the base of pharmaceuticals.
1) Dr. Olivier Barberan presented an introduction to Reaxys Medicinal Chemistry, a discovery tool from Elsevier that contains over 2.4 million chemical compounds and 9 million biological experimental results.
2) Reaxys Medicinal Chemistry supports all stages of drug discovery and development by providing relevant information on compounds, targets, assays, and properties. It allows searching based on chemistry, pharmacology, or taxonomy.
3) The tool covers journals back to 1980, patents from the US, Europe, and World Intellectual Property Organization, and extracts over 100 experimental fields to provide essential information for research.
This document provides information about Anthony Crasto, a Glenmark scientist based in Navi Mumbai, India. It summarizes that he runs several free websites that provide drug and pharmaceutical information which have received millions of hits on Google. These websites help track new drugs worldwide and provide free advertising to help millions. Despite facing personal challenges with his son's health issues, Crasto's vast readership from academia and industry motivates him to continue his work through these websites.
This document summarizes a presentation given at the 11th Annual Research Congress on recent trends in medicinal chemistry research. The presentation discussed the definition of medicinal chemistry and described the structure-activity relationship that is fundamental to understanding the field. It also explained the process of developing new drugs, including methods for biological screening and in vitro/in vivo studies. The presentation highlighted various spectroscopic techniques used for drug characterization such as IR, MS, NMR, and UV spectroscopy. It provided examples of studying drugs' effects on bacteria and antibiotics. In conclusion, the presenter acknowledged the conference organizers and students for their support.
This document summarizes several ICH guidelines related to safety testing of pharmaceuticals. It describes the ICH's purpose of harmonizing drug registration among regulatory authorities and industries. The guidelines cover areas like carcinogenicity studies, genotoxicity testing, toxicokinetics, duration of chronic toxicity studies, reproductive toxicity assessment, safety pharmacology, immunotoxicity, evaluation of anticancer drugs, and photosafety. The summaries provide an overview of the objectives and recommendations within each guideline.
This study aimed to investigate the bactericidal potential of Mycobacterium tuberculosis targets under various in vivo simulated in vitro conditions and in vivo in mice. Using antisense RNA to inhibit five target genes, the study evaluated target cidality under six physiological conditions in vitro and in vivo. It identified aroK, which encodes shikimate kinase, as an in vivo bactericidal target based on correlations between in vitro and in vivo cidality data. The study suggests that the low pH in vitro model best predicts in vivo cidality and identifies targets with potential for anti-tuberculosis drug development.
Linde Gas whitepaper 'Drug discovery advances inextricably linked to specialt...Linde Gas Benelux
The development and commercialisation of new medical drugs is a complex and costly process, but increasing pressure is being placed on drug companies to accelerate the timeline from discovery of new drugs, through to clinical trials and then to their release onto the market. The pharmaceutical industry continues to demand ever more advanced products aimed at improving health and the quality of modern-day life.
Research and development take place in pharmaceutical laboratories using analytical instruments such as gas chromatographs with multiple detectors, liquid chromatographs coupled with mass spectrometers (LC-MS), ultraviolet/visible (UV/VIS) spectrometers and nuclear magnetic resonance (NMR) spectrometers. These significantly accelerate research and development cycles, ultimately bringing beneficial drugs onto the market faster than ever before. The effective operation of these instruments depends on the use of the appropriate gases or gas mixtures.
The Indian Dental Academy is the Leader in continuing dental education , training dentists in all aspects of dentistry and
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This document discusses the potentials and pitfalls of metagenomics. It begins with an introduction to metagenomics and its history. It describes some of the early applications of metagenomics including exploration of microbial communities and identification of specific functions. Potential pitfalls of metagenomics are then outlined, including issues related to DNA extraction, sequencing depth, and biases. The major pitfall discussed is the incompleteness of databases for assigning taxonomy and functions. The document concludes by describing some of the potentials of metagenomics, including hunting for novel antibiotic resistance genes using functional metagenomics and extracting genomes from metagenomes through reducing microdiversity and binning sequences from multiple related samples.
Research Avenues in Drug discovery of natural productsDevakumar Jain
This document discusses challenges facing the pharmaceutical industry and opportunities for natural products in drug discovery. The pharmaceutical industry faces losses of patent protection for many drugs, increasing costs, and litigation. Natural products are attractive alternatives as they have evolved to be bioactive and have structures not limited by human design. Advances like high-throughput screening, metabolomics, metagenomics, and metabolic engineering can help access natural product diversity and accelerate drug discovery from natural sources.
Comp Of Chem&Cell Based Antiox Jafc Sep 2008joecali26
This document compares three methods for evaluating the antioxidant potential of foods and natural products: the oxygen radical absorbance capacity (ORAC) assay, a cell-based antioxidant protection assay using erythrocytes (CAP-e), and an assay measuring reactive oxygen species formation in polymorphonuclear cells (ROS PMN). The document applies these three methods to four natural products and finds that while the products showed similar antioxidant properties by ORAC, they had different effects on human cells in the CAP-e and ROS PMN assays. Specifically, Acai provided strong inhibition of ROS formation, indicating anti-inflammatory effects, while Immunel and EpiCor mildly enhanced ROS formation, suggesting activation of the innate immune response. This illustrates that complex
A Review of the Cady White Paper, the Biophotonic Scanner, Supplementation an...Louis Cady, MD
In his return to the Orange County, CA area, Dr. Cady quickly reviews the key points of his previous presentation and integrates new science and citations about wellness and the key concepts of nutritional supplementation with balanced products. He then turns his attention to new developments in genomic science, reviews key scientific milestones, and describes how the NuSkin/Pharmanex line of AgeLOC products have profound implications for the improvement of energy, sexual functioning, mental focus, and weight loss through the optimization of the function of the human body.
Learn how large-scale normalized data empowers the critical early phases of drug discovery.
To address the core concerns about data quality, comprehensiveness and comparability, the Reaxys product team has developed a completely new repository for bioactivity information. Reaxys Medicinal Chemistry stands as a unique source for normalized data in vitro efficacy, in vivo animal models, compound metabolism, pharmacokinetics and toxicity. This presentation takes a look at how this approach to data supports critical early discovery methods such as in silico screening and target profiling.
Founded in October 2010, as a spin-off of the Liège University in Belgium, ARTIALIS became a first-mover biotech company specialized in the development and the clinical application of biomarkers-based immunoassays and trials.
Our mission is to develop personalized solutions based on specific and innovative biomarkers for the diagnosis, the prognosis and the follow-up of musculoskeletal disorders.
ARTIALIS capitalizes on innovation, dynamism, creativity, and ethics to become a leader of the joint health market.
Healthcare Professional financial guide to partnership with Pharmenex Biopho...Ching Chen
- Pharmanex was co-founded in 1996 to bring quality control and standards to the nutritional industry after the founder spent 15 years in the pharmaceutical industry.
- It achieved $50 million in annual sales and was purchased by Nu Skin Enterprises in 1998 for $135 million.
- Nu Skin's anti-aging research and development team includes over 75 PhD-level scientists researching botanicals and developing products.
- The company has a world-class scientific advisory board of pioneers in various fields related to health, aging, and nutrition.
The document is a program of events for the University of Illinois at Urbana-Champaign Innovation & Start-Up Showcase on October 8, 2015. It includes a schedule of faculty presentations on their research and related start-up companies, as well as sessions on poster presentations and start-up pitches. Some of the faculty presentations will cover developing new cancer therapeutics through natural products, targeted drug delivery, and T-cell therapies.
Dr. Larry Granger - One Health Antibiotic Stewardship State of Science - What...John Blue
One Health Antibiotic Stewardship State of Science - What Do We Know? What Don't We Know? - Dr. Rick Sibbel, Executive Director, Technical Service, Food Animal Business Team, Merck Animal Health; Dr. Larry Granger, Senior Leader of Antimicrobial Resistance, USDA APHIS; Dr. Shelley Rankin, Associate Professor CE of Microbiology, School of Veterinary Medicine, University of Pennsylvania; Dr. Mark G. Papich, Professor, Clinical Pharmacology, North Carolina State University; Dr. Patrick McDermott, Director, National Antimicrobial Resistance Monitoring System, FDA Center for Veterinary Medicine, from the 2017 NIAA Antibiotic Symposium - Antibiotic Stewardship: Collaborative Strategy for Animal Agriculture and Human Health, October 31 - November 2, 2017, Herndon, Virginia, USA.
More presentations at http://www.swinecast.com/2017-niaa-antibiotic-symposium-antibiotic-stewardship
This document outlines a programme for developing and registering biosimilars and biologicals across various geographies. It describes the membership and capabilities of the Fusion Alliance, a group of companies focused on drug development services in Asia Pacific and Southeast Asia. The Fusion Alliance can provide a full service from early clinical evaluation through registration and post-marketing pharmacovigilance support. It discusses key aspects of designing a biosimilar development programme, including defining needs, gap analysis, trial design, reference product selection, analytical methods, immunogenicity assessment, and registration dossier preparation.
The document discusses recent advances in biosimilars and their future prospects. It begins with an abstract about a student's seminar presentation on personalized medicine and pharmacogenomics. The contents section lists topics like what biosimilars are, literature reviews on the use of targeted drugs and clinical trials, the need for and advantages of personalized medicine, and case studies on using genetic testing to target lung cancer treatments. It explores how pharmacogenomics can optimize drug responses based on a patient's genetics and discusses patents and the future of personalized healthcare.
Similar to Reaxys Medicinal Chemistry: An introduction - webinar September 18 2013 (20)
How predictive models help Medicinal Chemists design better drugs_webinarAnn-Marie Roche
All scientific disciplines, including medicinal chemistry, are experiencing a revolution in unprecedented rates of data being generated and the subsequent analysis and exploitation of this data is increasingly fundamental to innovation. Using data to design better compounds is a challenge for Medicinal and Computational chemists.
The design of small-molecule drug candidates, encompassing characteristics such as potency, selectivity and ADMET (absorption, distribution, metabolism, excretion and toxicity) is a key factor in the success of clinical trials and computer-aided drug discovery/design methods have played a major role in the development of therapeutically important small molecules for over three decades. These methods are broadly classified as either structure-based or ligand-based.
In this webinar our expert Dr. Olivier Barberan will discuss ligand-based methods and he will cover the following:
How to use only ligand information to predict activity depending on its similarity/dissimilarity to previously known active ligands.
- Discuss ligand-based pharmacophores, molecular descriptors, and quantitative structure-activity relationships and important tools such as target/ligand databases necessary for successful implementation of various computer-aided drug discovery/design methods in a drug discovery campaign.
Webinar: New RMC - Your lead_optimization Solution June082017Ann-Marie Roche
The document discusses Reaxys Medicinal Chemistry and how it supports hit-to-lead and lead optimization processes. It provides high quality data on topics like efficacy, ADMET properties, and animal models to help computational and medicinal chemists. The pX concept normalizes bioactivity measurements like IC50, Ki, and % inhibition into a single comparable metric, making it possible to compare compound affinity regardless of the metric reported. This allows researchers to more easily search for and analyze active compounds.
Oil&Gas Thought Leader Webinar - New Plays for Old Ideas - Dr.Gabor TariAnn-Marie Roche
In our April 2017 webinar, three industry experts shared their research and demonstrated the importance of focusing on fundamental geologic and geophysical research approaches that integrate variety of data, information and concepts from disparate sources and related disciplines.
This back-to-fundamentals research can both inspire and accelerate exploration teams’ thinking about petroleum systems and lead to a path to success.
Dr Gabor Tari is currently the Group Chief Geologist at OMV. He has over 20 years’ experience working in upstream oil & gas and has worked for Amoco, BP, and Vanco, before joining OMV in 2007. Gabor has worked on exploration projects in basins around the globe, including Romania, Angola, North Africa, and the Middle East. He has authored over 50 scientific publications, presented papers at dozens of conferences, and most recently co-authored the book Permo-Triassic Salt Provinces of Europe, North Africa and the Atlantic Margins, with Dr Joan Flinch (Repsol) and Juan Soto, Professor of Geodynamics in the Granada University and in the Instituto Andaluz de Ciencias de la Tierra, Spain, which is currently available from Elsevier for pre-order online.
Gabor discussed and shared some examples of how new plays can be built on a solid foundation of petroleum system development and research, and how new ideas can be garnered from building on published research of oil & gas companies, academia, service providers and consultants.
Oil&Gas Thought-Leader Webinar - New Plays for Old Ideas - Dr. Rob ForknerAnn-Marie Roche
In our April 2017 webinar, three industry experts shared their research and demonstrated the importance of focusing on fundamental geologic and geophysical research approaches that integrate variety of data, information and concepts from disparate sources and related disciplines. This back-to-fundamentals research can both inspire and accelerate exploration teams’ thinking about petroleum systems and lead to a path to success.
Dr Rob Forkner is a carbonate geologist at Statoil, working in the carbonate plays and reservoirs research group in Austin, Texas, focusing on carbonate play prediction in Atlantic margin systems. Prior to Statoil, Rob worked at Maersk and Shell in onshore and offshore in well planning, geosteering, high-resolution sequence stratigraphy and facies prediction, carbonate sedimentology in unconventional assets, evaporite classification and prediction, rock typing, and more recently, carbonate system suppression and recovery during Oceanic Anoxic Events.
Oil&Gas Thought-Leader Webinar - New Plays for Old Ideas - Dr. Sander HoubenAnn-Marie Roche
Dr. Sander Houben presented on combining paleoceanographic and exploration tools to study Early Jurassic anoxic events. He discussed how carbon isotopes can be used as a stratigraphic tool to analyze perturbations to the carbon cycle during these events. Palynological analysis of indicators of photic zone anoxia and chemocline migration provided insight into changes in water column ecology. A case study of the Toarcian OAE and Posidonia Shale Formation showed how isotopic analyses revealed a major increase in export of hydrogen-rich organic matter due to intensified primary productivity by diazotrophs under low oxygen conditions. Paleoceanographic observations combined with an exploration geology perspective provided understanding of the formation of
Embase for pharmacovigilance: Search and validation March 22 2017Ann-Marie Roche
Scientific literature plays a critical role in Pharmacovigilance and Drug Safety workflows. Monitoring literature for mentions of adverse drug reactions (ADRs) is mandated by regulatory bodies, and marketing authorization holders (MAHs) that do not properly report ADRs can be subject to heavy fines. With an increasing volume of unstructured content to cover, along with rising labor costs, MAHs are looking for ways to make their literature monitoring more effective and efficient.
Abstract and indexing (A&I) databases play an important role in Literature Monitoring – due to the vast amount of scientific literature published daily – in order for MAH’s to locate specific articles or conference presentations that may be relevant for their products (for both benefit/risk analysis and ADR detection). Rather than reading all the literature, MAH’s create search strategies that identify the relevant records in A&I databases and execute the searches regularly. GVP module VI mandates that searches are done at least weekly, but many companies maintain a daily monitoring and review cycle.
In this webinar, Senior Product Development Manager Embase, Dr. Ivan Krstic discussed best practices for saving time, staying current, validating search strategies and mitigating risk in the face of these increasingly complex processes in literature monitoring
Literature Management for Pharmacovigilance: Outsource or in-house solution? ...Ann-Marie Roche
Pharmaceutical companies are required to screen scientific literature on a regular basis and this comes with many challenges, such as handling large amounts of data, building search strings and integrating EMA MLM results. Out-sourcing literature screening to service providers reduces the workload for the PV-team, but how does it impact the literature management process overall? Maybe it results in decreased oversight and additional activities like audits and reconciliation? And what about building the search strategy?
During this webinar our PV expert, Dr. Joyce De Langen spoke about the following:
• The importance of literature management in Pharmacovigilance and the challenges.
• An evaluation of the benefits and risks of outsourcing literature management versus alternative solutions.
About the speaker:
Joyce de Langen, Ph.D has more than 10 years of experience in the domain of pharmacovigilance and drug safety. Through her work in the pharmaceutical industry, academia and regulatory authorities, Joyce has developed a broad perspective and knowledge in pharmacovigilance and drug safety.
Finding the right medical device information in embase 11 2016Ann-Marie Roche
The document discusses guidelines for systematic reviews of biomedical literature in Clinical Evaluation Reports (CERs) for medical devices, highlighting how Embase addresses the requirements through its comprehensive indexing of devices, manufacturers, and adverse effects, as well as features for building sensitive searches. It also provides examples of searches in Embase to find information on device clinical performance, comparisons, and safety for a case study on an everolimus eluting coronary stent.
The document discusses medical device adverse event reporting requirements, including definitions of reportable events and timelines for submitting reports to regulatory agencies. It provides an overview of the classification system for medical devices and regulations around reporting malfunctions, deaths and serious injuries caused by devices. Reporting requirements and challenges involving software as a medical device are also reviewed.
The All-New 2016 Engineering Academic Challenge - developed by students for students
The Engineering Academic Challenge (formerly as the Knovel Academic Challenge) is an immersive, 5-week interactive problem-set competition, featuring weekly thematic engineering challenges built around five transdisciplinary themes inspired by the National Academy of Engineering Grand Challenges.
Literature monitoring for pv what are we doing at galderma elsevier webinarAnn-Marie Roche
The document discusses literature monitoring for pharmacovigilance. It describes weekly monitoring of individual case safety reports and periodic monitoring through development safety update reports and periodic benefit-risk evaluation reports. Key databases for literature searches are Medline and Embase. While Embase has more extensive drug coverage, searches on Medline via PubMed are more reliable due to the potential for loss of MeSH subheadings when mapping to Emtree and the risk of false negatives and positives when searching Embase alone. Literature searches support signal detection and periodic evaluation of a product's safety profile.
This document discusses how drug analytics based on manually extracted semantic relationships in Embase can be useful for drug development, repurposing, and safety. It describes how relationships between drugs, diseases, and adverse reactions that are manually indexed can provide valuable information for drug repurposing, development, and safety. Specific examples are provided to show how the semantic relationships can guide drug repositioning strategies, investigate new combination drugs, identify drug-drug interactions, collect drug comparison data, and help improve risk management.
This document discusses Lean Six Sigma and resources available through Knovel to support Lean Six Sigma implementation. It provides an overview of the Lean Six Sigma implementation process including strategic leadership and vision, deployment planning, and execution and results. It describes Knovel's Lean Six Sigma resources such as handbooks, case studies, templates, and guides covering tools like DMAIC, DOE, SPC etc. that can help with the different belts and project phases from Define to Control. Other resources discussed include those for Design for Six Sigma and practical applications/case studies.
Reaxys provides a unified information portal that integrates data from multiple chemistry sources through a single interface. It links chemistry data, structures, citations, and full-text articles. Reaxys also integrates in-house data from sources like electronic lab notebooks through its API and can be used for activities like compound screening, literature searching, and patent analysis to support drug discovery.
Phil Lorenzi discusses pathway analysis approaches and their uses in biomedical research and drug development. He compares strategies for analyzing the autophagy and apoptosis pathways, finding that integrating multiple methods provides the most comprehensive understanding. Lorenzi also provides examples of how pathway analysis could have predicted problems with COX-2 inhibitors and helped explain past failures of AKT inhibitors. He concludes that pathway analysis is consistent with approvals of EGFR, MEK, RANKL and PARP inhibitors and may support development of GLS inhibitors.
Searching literature databases for post authorisation safety studies (pass)Ann-Marie Roche
This document discusses using literature databases like Embase to conduct post-authorization safety studies (PASS) through systematic literature reviews and meta-analyses. It provides an example PASS on the drug brentuximab vedotin that identified adverse events like peripheral neuropathy and infections. The document reviews how to structure a literature search using the PICO framework and Embase's in-depth indexing of concepts, relationships, and causality to comprehensively identify safety outcomes reported for a drug.
Julie glanville embase sunrise seminar may 2016Ann-Marie Roche
Simple text mining tools can help Embase users in several ways:
- Frequency analysis of terms in records can identify useful search terms and concepts to explore. Tools like EndNote and Voyant allow viewing frequencies of words in titles, abstracts, and subject headings.
- Phrase analysis identifies common word combinations or concepts in the text, beyond single words. Voyant and TERMINE are useful for this.
- Word collocation analysis shows which words frequently occur near each other, suggesting relationships between ideas. The Voyant collocates tool supports this.
- Cluster and network visualizations identify major themes or concepts within a set of records. VOSviewer creates visual maps of related terms.
Exploring records
Ian crowlesmith embase retrospective mla 2016Ann-Marie Roche
Embase began in 1946 as Excerpta Medica, founded to provide medical abstracts. It was acquired by Elsevier in 1971 and became available online in 1978. Key developments included introducing a controlled vocabulary called Emtree in 1987 and adding item types and check tags for evidence-based medicine in 1990. Currently, Embase indexes articles in great depth using natural language and extensively covers drugs and devices. The taxonomy Emtree is regularly updated to reflect new terms.
The document provides an update on new features and enhancements to Embase.com. Key points include:
- The addition of a new PICO search page that allows users to build clinical searches by splitting questions into Patient, Intervention, Comparison, and Outcome elements.
- Other enhancements include improved search tips, the ability to add synonyms and view all abstracts, as well as analytics capabilities for drug safety and repurposing based on triple indexing of content.
- Future plans include improvements to content, taxonomy, and indexing as well as a revamp of the search platform interface and functionality.
This document discusses upcoming changes to process safety management (PSM) regulations and standards. It notes several major industrial accidents in recent decades that prompted reforms. New PSM requirements in California will likely be adopted more widely and require more prescriptive tasks, reporting, and accountability. To ensure future PSM success, the document recommends: making no distinction between internal/external compliance; expanding the definition of mechanical integrity; understanding "double jeopardy"; not replacing investigations with management of change; knowing what the operations team is doing; and clarifying teamwork expectations regarding stop work authorizations.
Observability Concepts EVERY Developer Should Know -- DeveloperWeek Europe.pdfPaige Cruz
Monitoring and observability aren’t traditionally found in software curriculums and many of us cobble this knowledge together from whatever vendor or ecosystem we were first introduced to and whatever is a part of your current company’s observability stack.
While the dev and ops silo continues to crumble….many organizations still relegate monitoring & observability as the purview of ops, infra and SRE teams. This is a mistake - achieving a highly observable system requires collaboration up and down the stack.
I, a former op, would like to extend an invitation to all application developers to join the observability party will share these foundational concepts to build on:
Building Production Ready Search Pipelines with Spark and MilvusZilliz
Spark is the widely used ETL tool for processing, indexing and ingesting data to serving stack for search. Milvus is the production-ready open-source vector database. In this talk we will show how to use Spark to process unstructured data to extract vector representations, and push the vectors to Milvus vector database for search serving.
UiPath Test Automation using UiPath Test Suite series, part 5DianaGray10
Welcome to UiPath Test Automation using UiPath Test Suite series part 5. In this session, we will cover CI/CD with devops.
Topics covered:
CI/CD with in UiPath
End-to-end overview of CI/CD pipeline with Azure devops
Speaker:
Lyndsey Byblow, Test Suite Sales Engineer @ UiPath, Inc.
AI 101: An Introduction to the Basics and Impact of Artificial IntelligenceIndexBug
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“An Outlook of the Ongoing and Future Relationship between Blockchain Technologies and Process-aware Information Systems.” Invited talk at the joint workshop on Blockchain for Information Systems (BC4IS) and Blockchain for Trusted Data Sharing (B4TDS), co-located with with the 36th International Conference on Advanced Information Systems Engineering (CAiSE), 3 June 2024, Limassol, Cyprus.
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In this work, we equipped AFL, a popular fuzzer, with DIAR and examined two critical Linux libraries -- Libxml's xmllint, a tool for parsing xml documents, and Binutil's readelf, an essential debugging and security analysis command-line tool used to display detailed information about ELF (Executable and Linkable Format). Our preliminary results show that AFL+DIAR does not only discover new paths more quickly but also achieves higher coverage overall. This work thus showcases how starting with lean and optimized seeds can lead to faster, more comprehensive fuzzing campaigns -- and DIAR helps you find such seeds.
- These are slides of the talk given at IEEE International Conference on Software Testing Verification and Validation Workshop, ICSTW 2022.
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See how organizational priorities and strategic approaches to data security and privacy are evolving around the globe.
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Guest Speaker Segment with Hannah Barrington: Dive into the world of dynamic real estate marketing with Hannah, the Marketing Manager at Workspace Group. Hear firsthand how their team generates engaging descriptions for thousands of office units by integrating diverse data sources—from PDF floorplans to web pages—using FME transformers, like OpenAIVisionConnector and AnthropicVisionConnector. This use case will show you how GenAI can streamline content creation for marketing across the board.
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2. 2
SITUATION: DRUG DISCOVERY
ELN
Biology
Therapeutic
target
Chemistry
Check chemical
feasibility
Synthesize
or buy
Test
Check
ADME/Tox
Report
Analyze
SAR
Generate
chemistry ideas
In-house
Knowledge
survey
ELN
DBs
Flatfiles
Journals
Journals
Docs
Known ligands
No single solution will fit all needs,
but…
DR. OLIVIER BARBERAN | SEPTEMBER 2013| ELSEVIER
4. AGENDA
Elsevier Life science Solution
Reaxys Medicinal Chemistry
Content coverage
Application in Drug discovery
QA
4
DR. OLIVIER BARBERAN | SEPTEMBER 2013| ELSEVIER
5. TARGETINSIGHTS
PHARMAPENDIUM
EMBASE QUOSA
PATHWAY STUDIO
A SUITE OF INTEROPERABLE, DOMAIN-SPECIFIC, DECISION SUPPORT TOOLS
PART OF LIFE SCIENCE SOLUTIONS
5
TEXT MINING MEDSCAN
TAXONOMIES
(CONTENT)
INTEGRATION
DR. OLIVIER BARBERAN | SEPTEMBER 2013| ELSEVIER
6. MEDSCAN
TAXONOMIES
(CONTENT)
INTEGRATION
TARGETINSIGHTS
PHARMAPENDIUM
EMBASE QUOSA
PATHWAY STUDIO
REAXYS CHEMISTRY DISCOVERY ENGINE
Combines relevant chemistry information
from 16,000 periodicals and over 500m
experimentally validated facts with
synthesis planning functionality.
REAXYS MEDICINAL CHEMISTRY
Identify, optimize and prioritize
compounds with optimum affinity,
selectivity and ADMET properties.
A SUITE OF INTEROPERABLE, DOMAIN-SPECIFIC, DECISION SUPPORT TOOLS
PART OF LIFE SCIENCE SOLUTIONS
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8. ESSENTIAL INFORMATION: 100+ EXPERIMENTAL FIELDS
Reaxys Medicinal Chemistry excerpts all the relevant Quantitative data
DR. OLIVIER BARBERAN | SEPTEMBER 2013| ELSEVIER
9. ESSENTIAL INFORMATION: SUPPORTING CRITICAL STAGES
IN THE DRUG DISCOVERY & DEVELOPMENT PIPELINE
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DR. OLIVIER BARBERAN | SEPTEMBER 2013| ELSEVIER
COMPUTATIONAL CHEMIST
(CADD*)
“I need to find hits for druggable
targets” (virtual screening)
MEDICINAL CHEMIST
“I need to optimize chemical structures
in order to improve affinity, selectivity
ADMET properties and decrease side
effects”
HIT TO LEAD
PHARMACOLOGIST
“I need to define relevant
pharmacological models on animals”
LEAD
OPTIMIZATION
PRECLINICAL DEVELOPMENT
COMPUTATIONAL CHEMIST
(CADD*)
“I need to optimize other
pharmaceutical properties while
maintaining affinity” (QSPR)
SYNTHETIC CHEMIST
“I need to define the easiest and most
productive way to reach my target
compound”
PROJECT MANAGER
“I need to be up to date with regards to
competitors working on the same subjects”
(Which compounds, targets are published in
Journals and/or patents)
COMPUTATIONAL CHEMIST
(CADD*)
“I need to optimize affinity and
selectivity of hits” (Structure based
design QSAR)
DISCOVERY
10. ESSENTIAL INFORMATION
• 2.4 M chemical compounds
• 9 M biological experimental results
• 5100 Pharmacological targets
THE WORLD OF MEDICINAL CHEMISTRY AT YOUR FINGERTIPS
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DR. OLIVIER BARBERAN | SEPTEMBER 2013| ELSEVIER
REAXYS MEDICINAL CHEMISTRY:
THE MOST POWERFUL AND VERSATILE MEDICINAL CHEMISTRY DISCOVERY ENGINE
RELEVANT ANSWERS
• Chemistry driven searches
(Substructure/Similarity)
• Pharmacology driven searches
(Target, Cell, Bioassay)
• Taxonomies-driven searches
ACTIONABLE
• Intuitive and powerful
user-interface
• No access barrier
• Flexible export
(Manageable by user)
11. REAXYS MEDICINAL CHEMISTRY : PATENTS COVERAGE
Patents Origin and starting date
US : 1971-present
EP : 1979-present
WO : 1978-present (English only)
Patents are coming from the A61K class
mainly but not only.
Patents count : 50632
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12. REAXYS MEDICINAL CHEMISTRY : JOURNALS COVERAGE
206421 articles are included in Reaxys Medicinal Chemistry
corresponding to 1047 Journals from 1980 to present.
Some articles stored in Reaxys Medicinal Chemistry are older than 1980.
1000 articles spread between 1979 and 1941.
DR. OLIVIER BARBERAN | SEPTEMBER 2013| ELSEVIER
13. ESSENTIAL INFORMATION
COMPOUND
CHEMICAL STRUCTURE ,NAME, CODE, SYNONYM OF COMPOUND
DRUGGABLE TARGET
EXPLORE TARGET AFFINITY PATTERNS OF CHEMICAL COMPOUNDS
IN VITRO AND CELL BASED ASSAYS
IN VITRO ASSAYS (BINDING, SECOND MESSENGER ETC..) AND CELL BASED ASSAYS FOR EXAMPLE : AGGREGATION,
ANGIOGENESIS, APOPTOSIS, CELL DIFFERENTIATION, CELLULAR CYCLE, CHONDROGENESIS
ANIMAL MODELS DISEASE
OVARIECTOMIZED RAT IN OSTEOPOROSIS, TREATMENT OF GLAUCOMA, XENOGRAFTED ANIMALS WITH TUMORS TO TEST AND
DEVELOP ANTINEPLASTIC DRUGS
PHARMACOKINETIC AND ADME PROPERTIES
METABOLIC STABILITY, INTRINSIC CLEARANCE, HALF LIFE OF ELIMINATION, BIOAVAILABILITY, IN VIVO CLEARANCE
TOXICITY
CYTOTOXICITY, CARDIOTOXICITY, CHRONIC TOXICITY
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14. INTERACT WITH YOUR WORKFLOW
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Link to full
text articles
Export data in
multiple formats:
Text, Excel, SDF,
RDF, XML files to
be incorporated
into third
party tools
Link to Reaxys:
‐ Compounds
‐ Citations
Link to Embase
Link to Drug Bank
Link to Protein 3D
structure: PDB
Link to Uniprot
Link to full text
Patent: Espacenet
16. DR. OLIVIER BARBERAN | SEPTEMBER 2013| ELSEVIER
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Project
Kick off
Compound
Library
HTS/Virtual
Screening
Hit to Lead
Lead
Optimization
ACCESS TO KNOWLEDGE ALONG DRUG DISCOVERY CHAIN
- Focused Library
- hERG Model
- CYP Model
- Indications for target
- Compound active on
target
- Most active
compounds (IC50, Ki,
EC50 < 50nM)
- Most active
competitors
- Target selectivity
- PK of Compounds
classes
- Adverse effects : CYP-
blockade
- Adverse effect :
hERG-activity
- Calcium T Type
Channel
- Hit Generation :
customer story
- Phenotypic in silico
Screening
- High affinity towards
the target
- Show selectivity
versus targets
- Reduce binding to
HSA
- Improve cell
permeability
- Not be metabolized
rapidly
- Not interfere with
the P450 enzymes
-Not interfere with
the Pgp
- Show selectivity
versus targets
(Advanced)
- Multiple inhibitors :
Renin angiotensin
pathway
- Exploration of
structural features
of a lead series of
Compounds
-Safety
pharmacology (off
Targets)
- Pharmacokinetics
- ADMET
- Computational
chemistry and
molecular modeling
18. AKT INHIBITORS
• AKT IS ASSOCIATED WITH TUMOR CELL SURVIVAL, PROLIFERATION, AND
INVASIVENESS.
• THE ACTIVATION OF AKT IS ALSO ONE OF THE MOST FREQUENT ALTERATIONS
OBSERVED IN HUMAN CANCER AND TUMOR CELLS.
• Akt1 has been implicated as a major factor in many types of cancer
• Akt2 is an important signaling molecule in the Insulin signaling pathway
• The role of Akt3 is less clear, though it appears to be predominantly expressed in the
brain
THEREFORE, UNDERSTANDING AKT AND ITS PATHWAYS IS IMPORTANT FOR THE
CREATION OF BETTER THERAPIES TO TREAT CANCER AND TUMOR CELLS.
DR. OLIVIER BARBERAN | SEPTEMBER 2013| ELSEVIER
19. ABOUT AKT1 INHIBITORS IN REAXYS MEDICINAL CHEMISTRY
• MOST ACTIVE COMPOUNDS ON AKT1 (IC50, KI OR KD BELOW
0.05 µM?)
• TARGET SELECTIVITY (AKT1 VERSUS AKT2)
• PK OF COMPOUNDS CLASSES
• ADVERSE EFFECTS : CYP-BLOCKADE
• ADVERSE EFFECT : HERG-ACTIVITY
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21. IN SUMMARY
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• Reaxys Medicinal Chemistry is a Powerful
solutions across the entire Drug Discovery
Workflow
• Designed to help Medicinal and Computational
Chemists in all sectors, advance more quickly
and confidently through their research.
24. HIT GENERATION : LIGAND
VIRTUAL SCREENING
CALCIUM T TYPE CHANNEL
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25. LIGAND BASED VIRTUAL SCREENING :
USING REAXYS MEDICINAL CHEMISTRY
01/10/201
3
25
LABORATOIRES PIERRE FABRE 01 JUL
2011
• OBJECTIVE
DESCRIBE AN IN SILICO SCREENING APPROACH
USING REAXYS MEDICINAL CHEMISTRY
• CASE STUDY ON T-TYPE CALCIUM CHANNELS
DR. OLIVIER BARBERAN | SEPTEMBER 2013| ELSEVIER
26. 01/10/201
3
26
LABORATOIRES PIERRE FABRE 01 JUL
2011
LEADS
Hits To-Leads
In-Silico Screening
Profiling and Qualifying Leads
Heat map approach
Pharmacology
Profile
Efficacy
Selectivity
Off Targets
HITS TO LEADS
In Silico
scrrening
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27. LIGAND-BASED IN SILICO SCREENING
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Target Synonyms
are searchable
Simple selection
of parameters in
the list
ANSWERS
130 compounds
and 1200
experimental data
Simple Target
name search
returns all results
Bioassays Name
Search
28. 01/10/201
3
28
Representation & Chemical Space
Molecular descriptors & Fingerprints
Virtual Screening
Pharmacophoric Similarity
N
O
N
N
N
O
N
N
N
314 Hits
Diversity
DB
130 Query
structures
1. Molecular diversity and chemical originality
2. Compounds availability
39 compounds ordered for testing
LIGAND-BASED IN SILICO SCREENING
"Drug-like"
Filtering
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