This document discusses in-silico drug design and virtual screening techniques. It describes two main types of in-silico drug design: ligand-based drug design which uses known ligands to derive a pharmacophore, and structure-based drug design which relies on the 3D structure of the biological target. Virtual screening is defined as computationally evaluating large libraries of compounds. There are two categories of virtual screening: ligand-based which compares candidate ligands to a pharmacophore model, and structure-based which docks candidates into the target's binding site. Examples of each type of virtual screening technique are provided.
Pharmacophore Mapping and Virtual Screening (Computer aided Drug design)AkshayYadav176
Pharmacophore Mapping and Virtual Screening (Computer aided Drug design)
Concept of pharmacophore, Pharmacophore mapping, Identification of pharmacophore features and pharmacophore modeling, Conformation search used in pharmacophore mapping, Virtual screening.
What is QSAR?, introduction to 3D QSAR, CoMFA, CoMSIA, Case Study on CoMFA contour maps analysis and CoMSIA interactive forces between ligand and receptor, various Statistical techniques involved in QSAR
PHARMACOHORE MAPPING AND VIRTUAL SCRRENING FOR RESEARCH DEPARTMENTShikha Popali
THE PHARMACOPHORE MAPPING AND VIRTUAL SCRRENING , THESE PRESENTATION INCLUDES THE DEATIL ACCOUNT ON PHARMACOPHORE, MAPPING, ITS IDENTIFIATION FEATURES, ITS CONFORMATIONAL SEARCH, INSILICO DRUG DESIGN, VIRTUAL SCREENING, PHARMACOPHORE BASED SCREENING
MOLECULAR DOCKING AND DRUG RECEPTOR INTERACTION AGENT ACTING.pptxMO.SHAHANAWAZ
Point to point M.pharm CADD presentation on MOLECULAR DOCKING AND DRUG RECEPTOR INTERACTION AGENT ACTING, Dihydro Folate reductase Inhibiter (Methotrexate)
Pharmacophore Mapping and Virtual Screening (Computer aided Drug design)AkshayYadav176
Pharmacophore Mapping and Virtual Screening (Computer aided Drug design)
Concept of pharmacophore, Pharmacophore mapping, Identification of pharmacophore features and pharmacophore modeling, Conformation search used in pharmacophore mapping, Virtual screening.
What is QSAR?, introduction to 3D QSAR, CoMFA, CoMSIA, Case Study on CoMFA contour maps analysis and CoMSIA interactive forces between ligand and receptor, various Statistical techniques involved in QSAR
PHARMACOHORE MAPPING AND VIRTUAL SCRRENING FOR RESEARCH DEPARTMENTShikha Popali
THE PHARMACOPHORE MAPPING AND VIRTUAL SCRRENING , THESE PRESENTATION INCLUDES THE DEATIL ACCOUNT ON PHARMACOPHORE, MAPPING, ITS IDENTIFIATION FEATURES, ITS CONFORMATIONAL SEARCH, INSILICO DRUG DESIGN, VIRTUAL SCREENING, PHARMACOPHORE BASED SCREENING
MOLECULAR DOCKING AND DRUG RECEPTOR INTERACTION AGENT ACTING.pptxMO.SHAHANAWAZ
Point to point M.pharm CADD presentation on MOLECULAR DOCKING AND DRUG RECEPTOR INTERACTION AGENT ACTING, Dihydro Folate reductase Inhibiter (Methotrexate)
PREDICTION AND ANALYSIS OF ADMET PROPERTIES OF NEW.pptxMO.SHAHANAWAZ
Detail about PREDICTION AND ANALYSIS OF ADMET PROPERTIES OF NEW MOLECULES AND IT’S IMPORTANCE IN DRUG DISCOVERY, including DESCRIPTORS OF ADMET PREDICTION, DATASETS USED IN ADMET PREDICTION
CONCEPT OF PHARMACOPHORE
PHARMACOPHORE MAPPING
IDENTIFICATION OF PHARMACOPHORE FEATURE
CONFORMATIONAL SEARCH
INSILICO DRUG DESIGN
VIRTUAL SCREENING
PHARMACOPHORE BASED SCREENING
First introduced by Paul Heritich in 1990
A pharmacophore is an abstract description of molecular features which are necessary for molecular recognition of a ligand by a biological macromolecule.
It is the key features responsible for an activity (eg. Substrates, inhibitors)
A pharmacophore is a representation of generalized molecular features including;
3D (hydrophobic group, chaeged /ionisable group, hydrogen bond donar/ acceptor)
2D (substructure)
1D (physical & biological)
Pharmacophore Mapping is the definition and placement of pharmacophoric features and the alignment techniques used to overlay 3D.
Two somewhat distinct usages:
That substructure of a molecule that is responsible for its pharmacological activity (c.f. chromophore)
A set of geometrical constraints between specific functional groups that enable the molecule to have biological activity
The process of deriving pharmacophore is known as pharmacophore mapping.
CHEMISTRY OF PEPTIDES [M.PHARM, M.SC, BSC, B.PHARM]Shikha Popali
THE CHEMISTRY OF PEPTIDES THE DIFFICULT TO COLLECT DATA FOR READERS , THREFORE HERE WE HAVE COLLECTED ALL THE DATA AT A PLACE AND PROVIDED EASIER TO CHEMISTRIANS.
Hey students here i am attaching the powerpoint presenatation on the Receptor/enzyme-interaction and its analysis, Receptor/enzyme cavity size prediction, predicting
the functional components of cavities and the concept regarding the fragment based drug design.
In spite of extensive effort by industry and academia to develop new drugs, there are still several diseases that are in need of therapeutic agents and have yet to be developed.
10 years the identification rate of disease-associated targets has been higher than the therapeutics identification rate.
Nevertheless, it is apparent that computational tools provide high hopes that many of the diseases under investigation can be brought under control.
PREDICTION AND ANALYSIS OF ADMET PROPERTIES OF NEW.pptxMO.SHAHANAWAZ
Detail about PREDICTION AND ANALYSIS OF ADMET PROPERTIES OF NEW MOLECULES AND IT’S IMPORTANCE IN DRUG DISCOVERY, including DESCRIPTORS OF ADMET PREDICTION, DATASETS USED IN ADMET PREDICTION
CONCEPT OF PHARMACOPHORE
PHARMACOPHORE MAPPING
IDENTIFICATION OF PHARMACOPHORE FEATURE
CONFORMATIONAL SEARCH
INSILICO DRUG DESIGN
VIRTUAL SCREENING
PHARMACOPHORE BASED SCREENING
First introduced by Paul Heritich in 1990
A pharmacophore is an abstract description of molecular features which are necessary for molecular recognition of a ligand by a biological macromolecule.
It is the key features responsible for an activity (eg. Substrates, inhibitors)
A pharmacophore is a representation of generalized molecular features including;
3D (hydrophobic group, chaeged /ionisable group, hydrogen bond donar/ acceptor)
2D (substructure)
1D (physical & biological)
Pharmacophore Mapping is the definition and placement of pharmacophoric features and the alignment techniques used to overlay 3D.
Two somewhat distinct usages:
That substructure of a molecule that is responsible for its pharmacological activity (c.f. chromophore)
A set of geometrical constraints between specific functional groups that enable the molecule to have biological activity
The process of deriving pharmacophore is known as pharmacophore mapping.
CHEMISTRY OF PEPTIDES [M.PHARM, M.SC, BSC, B.PHARM]Shikha Popali
THE CHEMISTRY OF PEPTIDES THE DIFFICULT TO COLLECT DATA FOR READERS , THREFORE HERE WE HAVE COLLECTED ALL THE DATA AT A PLACE AND PROVIDED EASIER TO CHEMISTRIANS.
Hey students here i am attaching the powerpoint presenatation on the Receptor/enzyme-interaction and its analysis, Receptor/enzyme cavity size prediction, predicting
the functional components of cavities and the concept regarding the fragment based drug design.
In spite of extensive effort by industry and academia to develop new drugs, there are still several diseases that are in need of therapeutic agents and have yet to be developed.
10 years the identification rate of disease-associated targets has been higher than the therapeutics identification rate.
Nevertheless, it is apparent that computational tools provide high hopes that many of the diseases under investigation can be brought under control.
INSILICO DRUG DESIGN AND VIRTUAL SCREENING IN CADD.pptxMaazKhan254409
Education
This presentation explores the innovative field of In Silico drug design and virtual screening techniques. In Silico drug design involves using computational methods and simulations to discover and design new therapeutic drugs, while virtual screening allows for rapid evaluation of large compound databases
Computer Added Drug Design is one of the latest technology of medicine world. This short slide will help you to know a little about CADD.If you want to know a vast plz go throw the reference book.
BOC Sciences aims at developing the most accurate in silico methods to overcome bottlenecks in drug discovery and design innovative medicines to treat important disease.
The screening of chemical libraries is an important step in the drug discovery process. The
existing chemical libraries contain up to millions of compounds. As the screening at such scale
is expensive, the virtual screening is often utilized. There exist several variants of virtual
screening and ligand-based virtual screening is one of them. It utilizes the similarity of screened
chemical compounds to known compounds. Besides the employed similarity measure, another
aspect greatly influencing the performance of ligand-based virtual screening is the chosen
chemical compound representation. In this paper, we introduce a fragment-based
representation of chemical compounds. Our representation utilizes fragments to represent a
compound where each fragment is represented by its physico-chemical descriptors. The
representation is highly parametrizable, especially in the area of physico-chemical descriptors
selection and application. In order to test the performance of our method, we utilized an existing
framework for virtual screening benchmarking. The results show that our method is comparable
to the best existing approaches and on some data sets it outperforms them.
Similar to in silico drug design and virtual screening technique (20)
Detail about PROCESS FOR TECHNICAL NITRATION including INTRODUCTION, BATCH NITRATION,BATCH NITRATION OF HYDROCARBONS,MIXED ACID COMPOSITIONS FOR NITRATION
Title: Sense of Smell
Presenter: Dr. Faiza, Assistant Professor of Physiology
Qualifications:
MBBS (Best Graduate, AIMC Lahore)
FCPS Physiology
ICMT, CHPE, DHPE (STMU)
MPH (GC University, Faisalabad)
MBA (Virtual University of Pakistan)
Learning Objectives:
Describe the primary categories of smells and the concept of odor blindness.
Explain the structure and location of the olfactory membrane and mucosa, including the types and roles of cells involved in olfaction.
Describe the pathway and mechanisms of olfactory signal transmission from the olfactory receptors to the brain.
Illustrate the biochemical cascade triggered by odorant binding to olfactory receptors, including the role of G-proteins and second messengers in generating an action potential.
Identify different types of olfactory disorders such as anosmia, hyposmia, hyperosmia, and dysosmia, including their potential causes.
Key Topics:
Olfactory Genes:
3% of the human genome accounts for olfactory genes.
400 genes for odorant receptors.
Olfactory Membrane:
Located in the superior part of the nasal cavity.
Medially: Folds downward along the superior septum.
Laterally: Folds over the superior turbinate and upper surface of the middle turbinate.
Total surface area: 5-10 square centimeters.
Olfactory Mucosa:
Olfactory Cells: Bipolar nerve cells derived from the CNS (100 million), with 4-25 olfactory cilia per cell.
Sustentacular Cells: Produce mucus and maintain ionic and molecular environment.
Basal Cells: Replace worn-out olfactory cells with an average lifespan of 1-2 months.
Bowman’s Gland: Secretes mucus.
Stimulation of Olfactory Cells:
Odorant dissolves in mucus and attaches to receptors on olfactory cilia.
Involves a cascade effect through G-proteins and second messengers, leading to depolarization and action potential generation in the olfactory nerve.
Quality of a Good Odorant:
Small (3-20 Carbon atoms), volatile, water-soluble, and lipid-soluble.
Facilitated by odorant-binding proteins in mucus.
Membrane Potential and Action Potential:
Resting membrane potential: -55mV.
Action potential frequency in the olfactory nerve increases with odorant strength.
Adaptation Towards the Sense of Smell:
Rapid adaptation within the first second, with further slow adaptation.
Psychological adaptation greater than receptor adaptation, involving feedback inhibition from the central nervous system.
Primary Sensations of Smell:
Camphoraceous, Musky, Floral, Pepperminty, Ethereal, Pungent, Putrid.
Odor Detection Threshold:
Examples: Hydrogen sulfide (0.0005 ppm), Methyl-mercaptan (0.002 ppm).
Some toxic substances are odorless at lethal concentrations.
Characteristics of Smell:
Odor blindness for single substances due to lack of appropriate receptor protein.
Behavioral and emotional influences of smell.
Transmission of Olfactory Signals:
From olfactory cells to glomeruli in the olfactory bulb, involving lateral inhibition.
Primitive, less old, and new olfactory systems with different path
Explore natural remedies for syphilis treatment in Singapore. Discover alternative therapies, herbal remedies, and lifestyle changes that may complement conventional treatments. Learn about holistic approaches to managing syphilis symptoms and supporting overall health.
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ARTIFICIAL INTELLIGENCE IN HEALTHCARE.pdfAnujkumaranit
Artificial intelligence (AI) refers to the simulation of human intelligence processes by machines, especially computer systems. It encompasses tasks such as learning, reasoning, problem-solving, perception, and language understanding. AI technologies are revolutionizing various fields, from healthcare to finance, by enabling machines to perform tasks that typically require human intelligence.
Ethanol (CH3CH2OH), or beverage alcohol, is a two-carbon alcohol
that is rapidly distributed in the body and brain. Ethanol alters many
neurochemical systems and has rewarding and addictive properties. It
is the oldest recreational drug and likely contributes to more morbidity,
mortality, and public health costs than all illicit drugs combined. The
5th edition of the Diagnostic and Statistical Manual of Mental Disorders
(DSM-5) integrates alcohol abuse and alcohol dependence into a single
disorder called alcohol use disorder (AUD), with mild, moderate,
and severe subclassifications (American Psychiatric Association, 2013).
In the DSM-5, all types of substance abuse and dependence have been
combined into a single substance use disorder (SUD) on a continuum
from mild to severe. A diagnosis of AUD requires that at least two of
the 11 DSM-5 behaviors be present within a 12-month period (mild
AUD: 2–3 criteria; moderate AUD: 4–5 criteria; severe AUD: 6–11 criteria).
The four main behavioral effects of AUD are impaired control over
drinking, negative social consequences, risky use, and altered physiological
effects (tolerance, withdrawal). This chapter presents an overview
of the prevalence and harmful consequences of AUD in the U.S.,
the systemic nature of the disease, neurocircuitry and stages of AUD,
comorbidities, fetal alcohol spectrum disorders, genetic risk factors, and
pharmacotherapies for AUD.
These simplified slides by Dr. Sidra Arshad present an overview of the non-respiratory functions of the respiratory tract.
Learning objectives:
1. Enlist the non-respiratory functions of the respiratory tract
2. Briefly explain how these functions are carried out
3. Discuss the significance of dead space
4. Differentiate between minute ventilation and alveolar ventilation
5. Describe the cough and sneeze reflexes
Study Resources:
1. Chapter 39, Guyton and Hall Textbook of Medical Physiology, 14th edition
2. Chapter 34, Ganong’s Review of Medical Physiology, 26th edition
3. Chapter 17, Human Physiology by Lauralee Sherwood, 9th edition
4. Non-respiratory functions of the lungs https://academic.oup.com/bjaed/article/13/3/98/278874
micro teaching on communication m.sc nursing.pdfAnurag Sharma
Microteaching is a unique model of practice teaching. It is a viable instrument for the. desired change in the teaching behavior or the behavior potential which, in specified types of real. classroom situations, tends to facilitate the achievement of specified types of objectives.
New Drug Discovery and Development .....NEHA GUPTA
The "New Drug Discovery and Development" process involves the identification, design, testing, and manufacturing of novel pharmaceutical compounds with the aim of introducing new and improved treatments for various medical conditions. This comprehensive endeavor encompasses various stages, including target identification, preclinical studies, clinical trials, regulatory approval, and post-market surveillance. It involves multidisciplinary collaboration among scientists, researchers, clinicians, regulatory experts, and pharmaceutical companies to bring innovative therapies to market and address unmet medical needs.
TEST BANK for Operations Management, 14th Edition by William J. Stevenson, Ve...kevinkariuki227
TEST BANK for Operations Management, 14th Edition by William J. Stevenson, Verified Chapters 1 - 19, Complete Newest Version.pdf
TEST BANK for Operations Management, 14th Edition by William J. Stevenson, Verified Chapters 1 - 19, Complete Newest Version.pdf
Acute scrotum is a general term referring to an emergency condition affecting the contents or the wall of the scrotum.
There are a number of conditions that present acutely, predominantly with pain and/or swelling
A careful and detailed history and examination, and in some cases, investigations allow differentiation between these diagnoses. A prompt diagnosis is essential as the patient may require urgent surgical intervention
Testicular torsion refers to twisting of the spermatic cord, causing ischaemia of the testicle.
Testicular torsion results from inadequate fixation of the testis to the tunica vaginalis producing ischemia from reduced arterial inflow and venous outflow obstruction.
The prevalence of testicular torsion in adult patients hospitalized with acute scrotal pain is approximately 25 to 50 percent
Couples presenting to the infertility clinic- Do they really have infertility...Sujoy Dasgupta
Dr Sujoy Dasgupta presented the study on "Couples presenting to the infertility clinic- Do they really have infertility? – The unexplored stories of non-consummation" in the 13th Congress of the Asia Pacific Initiative on Reproduction (ASPIRE 2024) at Manila on 24 May, 2024.
Title: Sense of Taste
Presenter: Dr. Faiza, Assistant Professor of Physiology
Qualifications:
MBBS (Best Graduate, AIMC Lahore)
FCPS Physiology
ICMT, CHPE, DHPE (STMU)
MPH (GC University, Faisalabad)
MBA (Virtual University of Pakistan)
Learning Objectives:
Describe the structure and function of taste buds.
Describe the relationship between the taste threshold and taste index of common substances.
Explain the chemical basis and signal transduction of taste perception for each type of primary taste sensation.
Recognize different abnormalities of taste perception and their causes.
Key Topics:
Significance of Taste Sensation:
Differentiation between pleasant and harmful food
Influence on behavior
Selection of food based on metabolic needs
Receptors of Taste:
Taste buds on the tongue
Influence of sense of smell, texture of food, and pain stimulation (e.g., by pepper)
Primary and Secondary Taste Sensations:
Primary taste sensations: Sweet, Sour, Salty, Bitter, Umami
Chemical basis and signal transduction mechanisms for each taste
Taste Threshold and Index:
Taste threshold values for Sweet (sucrose), Salty (NaCl), Sour (HCl), and Bitter (Quinine)
Taste index relationship: Inversely proportional to taste threshold
Taste Blindness:
Inability to taste certain substances, particularly thiourea compounds
Example: Phenylthiocarbamide
Structure and Function of Taste Buds:
Composition: Epithelial cells, Sustentacular/Supporting cells, Taste cells, Basal cells
Features: Taste pores, Taste hairs/microvilli, and Taste nerve fibers
Location of Taste Buds:
Found in papillae of the tongue (Fungiform, Circumvallate, Foliate)
Also present on the palate, tonsillar pillars, epiglottis, and proximal esophagus
Mechanism of Taste Stimulation:
Interaction of taste substances with receptors on microvilli
Signal transduction pathways for Umami, Sweet, Bitter, Sour, and Salty tastes
Taste Sensitivity and Adaptation:
Decrease in sensitivity with age
Rapid adaptation of taste sensation
Role of Saliva in Taste:
Dissolution of tastants to reach receptors
Washing away the stimulus
Taste Preferences and Aversions:
Mechanisms behind taste preference and aversion
Influence of receptors and neural pathways
Impact of Sensory Nerve Damage:
Degeneration of taste buds if the sensory nerve fiber is cut
Abnormalities of Taste Detection:
Conditions: Ageusia, Hypogeusia, Dysgeusia (parageusia)
Causes: Nerve damage, neurological disorders, infections, poor oral hygiene, adverse drug effects, deficiencies, aging, tobacco use, altered neurotransmitter levels
Neurotransmitters and Taste Threshold:
Effects of serotonin (5-HT) and norepinephrine (NE) on taste sensitivity
Supertasters:
25% of the population with heightened sensitivity to taste, especially bitterness
Increased number of fungiform papillae
How to Give Better Lectures: Some Tips for Doctors
in silico drug design and virtual screening technique
1. IN-SILICO DRUG DESIGN AND VIRTUAL
SCREENING TECHNIQUE
PERSENTED TO
Dr. ARUN KUMAR
Faculty of pharmacy
Integral university
PRESENTED BY:-
SHAFIURRAHMAN
SAUD AHMAD
M.Pharm ist year ,2 sem
2. Drug Design : Based on the knowledge of the biological target, finding a
new medication is what we called as drug design.
In Silico drug design: Drug design when performed in computers using
computational software is known as in silico drug design.
Since the electronic chips used in the computers are usually made up of
silicon, hence came the name in silico drug design.
In silico is also an expression used to mean ‘performed on computer or via
computer simulation.
3. Types of In silico Drug Design :
I. Ligand Based Drug Design
II. Structure Based Drug Design
4. LIGAND BASED DRUG DESIGN
Ligand: It is simply a molecule that binds to target. Often a soluble molecule
such as hormone or neurotransmitter that binds to a receptor.
In this type of drug design,the receptor is unknown but the ligand is known.
It is also the statistical analysis of what groups are important for biological
activity.
LBDD relies on the knowledge of other molecules that bind to the biological
target of interest.
Used to derive a pharmacophore.
Also defines the minimum necessary structural characteristics a molecule must
possess in order to bind to the target.
5.
6. STRUCTURE BASED DRUG DESIGN
In case of SBDD its just opposite of LBDD,where the receptor is
known whereas the ligand is unknown.
Completely relies on the knowledge of the 3D structure of the
biological target.
Methods by which the 3D structure of biological target are
obtained are mentioned below.
I. X-ray crystallography
II. NMR spectroscopy
III. Homology modelling
7. VIRTUAL SCREENING TECHNIQUES
Virtual screening is a computational technique used in drug discovery to
search the libraries of small molecules in order to identify those
structures which are most likely to bind to a drug target, typically a
protein receptor or enzyme.
It is also defined as a ‘automatically evaluating very large libraries of
compounds 'using computer programs.
8. CATEGORIES OF SCREENING
There are two broad categories of screening techniques:
I. Ligand based screening
II. Structure based screening
9. LIGAND-BASED VIRTUAL SCREENING
A model of the ligand can be built by exploiting the collective
information contained in such set of ligands. These are known as
pharmacophore models.
A candidate ligand can there be compared to the pharmacophore
model to determine whether it is compatible with it and therefore
likely to bind.
Another approach to LB virtual screening is to use 2D chemical
similarity analysis method to scan a database of molecules against
one or more active ligand structure.
10. A popular approach to LBVS is based on searching molecules with shape
similar to that of known actives, as such molecules will fit the targets binding
site and hence will be likely to bind the target.
One of the important type of LBVS is- .Similarity based virtual screening:The
similar property principle states that structurally similar molecules tends to
have similar properties.
A active reference structure is provided and a database of compounds are
ranked in an order based on similarity to the reference.
Select the top ranking compound for biological testing.
But similarity is inherently subjective,so need to provide a quantitative basis,a
similarity measure,for ranking structures.
11. STRUCTURAL BASED VIRTUAL SCREENING
Structural based virtual screening begins with the identification of a
potential ligand-binding site on the target molecule.
Ideally the target site is a pocket or protuberance having a variety of
probable hydrogen bond donors and acceptors, hydrophobic characteristics,
and with molecular adherence surfaces.
The ligand-binding site can be the active site as in an enzyme; an assembly
site with another macromolecule or a communication site, which is
necessary in the mechanism of the molecule.
12. Determining the structure of a target protein by NMR, X-ray crystallography or
homology modelling befalls as a major and initializing stair in structure based
virtual screening.
Numerous X-ray crystallographic and NMR studies are helpful in determining
the Virtual Screening perimental structures of ligands bound to the enzymes,
serve as a major source of ideas for analogue design, intern useful for the
docking studies.