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 its types and de novo drug design and application and softw...GAUTAM KHUNE
This ppt deals with all the aspects related to molecular docking ,its types(rigid ,flexible and manual) and screening based on it and also deals with de novo drug design , various softwares available for docking methodologies and applications for molecular docking in new drug design
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 its types and de novo drug design and application and softw...GAUTAM KHUNE
This ppt deals with all the aspects related to molecular docking ,its types(rigid ,flexible and manual) and screening based on it and also deals with de novo drug design , various softwares available for docking methodologies and applications for molecular docking in new drug design
This is a presentation about a paper published in Proteins in 2005 by Nederveen et al. It's about a tool to standardise NMR structure calculations in order to decrease user - and software dependent bias (REcalculated COORdinates Database). RECOORD has been developed at the Bijvoet Center for Biomolecular Research, Utrecht University, Utrecht, The Netherlands and is really useful tool for anyone who has to face solving an NMR structure on their own (and other people, too). Those guys in Utrecht are doing a great job, I can specially recommend the NMR course they organise every year. Thank you!!!!
This is a presentation about a paper published in Proteins in 2005 by Nederveen et al. It's about a tool to standardise NMR structure calculations in order to decrease user - and software dependent bias (REcalculated COORdinates Database). RECOORD has been developed at the Bijvoet Center for Biomolecular Research, Utrecht University, Utrecht, The Netherlands and is really useful tool for anyone who has to face solving an NMR structure on their own (and other people, too). Those guys in Utrecht are doing a great job, I can specially recommend the NMR course they organise every year. Thank you!!!!
A summary for learning the muscles of the hip including their attachments, innervation, etc., without having to have too many books open. Resources: "Grey's anatomy", "Taschenatlas Anatomie", "McMinn's Clinical Atlas of Human Anatomy" and Wikipedia. Awaiting further proof-reading!
A summary for learning the muscles of the shoulder including their attachments, innervation, etc., without having to have too many books open. Resources: "Grey’s anatomy", "Taschenatlas Anatomie", "McMinn’s Clinical Atlas of Human Anatomy" and Wikipedia. Awaiting further proof-reading!
A summary for learning the muscles of the lower limb including their attachments, innervation, etc., without having to have too many books open. Resources: "Gray’s Anatomy", "Taschenatlas der Anatomie" and Wikipedia. Awaiting further proof-reading!
A summary for learning the muscles of the upper limb including their attachments, innervation, etc., without having to have too many books open. Resources: "Gray’s Anatomy", "Taschenatlas der Anatomie" and Wikipedia. Awaiting further proof-reading!
NMR, principle and instrumentation by kk sahu sirKAUSHAL SAHU
Introduction
History
Principle
Assembly
Solvents
Chemical shift
Factors affecting chemical shift
2D NMR
NOE effect
NOESY
COSY
Application
Conclusion
References
NUCLEAR MAGNETIC SPECTROSCOPY2D NMR,HETCOR, INADEQUATE.pptxkrishnapriyakr26
nuclear magnetic spectroscopy,1D NMR,2DNMR,HETCOR,INADEQUATE
NMR spectroscopy is based on the principle that certain atomic nuclei possess a property called spin, and all nuclei are electrically charged
External magnetic field is applied , an energy transfer between the base energy to a higher energy state
NMR experiments are be performed
1D NMR
2DNMR
NMR Spectroscopy is a powerful technique that can provide detailed information on the topology, dynamics and three-dimensional structure of molecules in solution and the solid state
Nuclear magnetic resonance (NMR) GULSHAN.pptxGULSHAN KUMAR
Nuclear Magnetic Resonance (NMR) Spectroscopy is a non-destructive analytical technique that is used to probe the nature and characteristics of molecular structure.
It would be use full to All Needy People. It involve information about NMR Spectroscopy ( a spectroscopic techniques), factors influencing , proton NMR and their applications of NMR as well as Nuclear magnetic imaging.
Contains bullet-point summary of questions to be asked in medical interview / consultation based on the presenting complaint or system. Contains additional information on clinical reasoning and developing a differential diagnosis
Why You Should Replace Windows 11 with Nitrux Linux 3.5.0 for enhanced perfor...SOFTTECHHUB
The choice of an operating system plays a pivotal role in shaping our computing experience. For decades, Microsoft's Windows has dominated the market, offering a familiar and widely adopted platform for personal and professional use. However, as technological advancements continue to push the boundaries of innovation, alternative operating systems have emerged, challenging the status quo and offering users a fresh perspective on computing.
One such alternative that has garnered significant attention and acclaim is Nitrux Linux 3.5.0, a sleek, powerful, and user-friendly Linux distribution that promises to redefine the way we interact with our devices. With its focus on performance, security, and customization, Nitrux Linux presents a compelling case for those seeking to break free from the constraints of proprietary software and embrace the freedom and flexibility of open-source computing.
Unlock the Future of Search with MongoDB Atlas_ Vector Search Unleashed.pdfMalak Abu Hammad
Discover how MongoDB Atlas and vector search technology can revolutionize your application's search capabilities. This comprehensive presentation covers:
* What is Vector Search?
* Importance and benefits of vector search
* Practical use cases across various industries
* Step-by-step implementation guide
* Live demos with code snippets
* Enhancing LLM capabilities with vector search
* Best practices and optimization strategies
Perfect for developers, AI enthusiasts, and tech leaders. Learn how to leverage MongoDB Atlas to deliver highly relevant, context-aware search results, transforming your data retrieval process. Stay ahead in tech innovation and maximize the potential of your applications.
#MongoDB #VectorSearch #AI #SemanticSearch #TechInnovation #DataScience #LLM #MachineLearning #SearchTechnology
Essentials of Automations: The Art of Triggers and Actions in FMESafe Software
In this second installment of our Essentials of Automations webinar series, we’ll explore the landscape of triggers and actions, guiding you through the nuances of authoring and adapting workspaces for seamless automations. Gain an understanding of the full spectrum of triggers and actions available in FME, empowering you to enhance your workspaces for efficient automation.
We’ll kick things off by showcasing the most commonly used event-based triggers, introducing you to various automation workflows like manual triggers, schedules, directory watchers, and more. Plus, see how these elements play out in real scenarios.
Whether you’re tweaking your current setup or building from the ground up, this session will arm you with the tools and insights needed to transform your FME usage into a powerhouse of productivity. Join us to discover effective strategies that simplify complex processes, enhancing your productivity and transforming your data management practices with FME. Let’s turn complexity into clarity and make your workspaces work wonders!
Maruthi Prithivirajan, Head of ASEAN & IN Solution Architecture, Neo4j
Get an inside look at the latest Neo4j innovations that enable relationship-driven intelligence at scale. Learn more about the newest cloud integrations and product enhancements that make Neo4j an essential choice for developers building apps with interconnected data and generative AI.
Communications Mining Series - Zero to Hero - Session 1DianaGray10
This session provides introduction to UiPath Communication Mining, importance and platform overview. You will acquire a good understand of the phases in Communication Mining as we go over the platform with you. Topics covered:
• Communication Mining Overview
• Why is it important?
• How can it help today’s business and the benefits
• Phases in Communication Mining
• Demo on Platform overview
• Q/A
Climate Impact of Software Testing at Nordic Testing DaysKari Kakkonen
My slides at Nordic Testing Days 6.6.2024
Climate impact / sustainability of software testing discussed on the talk. ICT and testing must carry their part of global responsibility to help with the climat warming. We can minimize the carbon footprint but we can also have a carbon handprint, a positive impact on the climate. Quality characteristics can be added with sustainability, and then measured continuously. Test environments can be used less, and in smaller scale and on demand. Test techniques can be used in optimizing or minimizing number of tests. Test automation can be used to speed up testing.
Alt. GDG Cloud Southlake #33: Boule & Rebala: Effective AppSec in SDLC using ...James Anderson
Effective Application Security in Software Delivery lifecycle using Deployment Firewall and DBOM
The modern software delivery process (or the CI/CD process) includes many tools, distributed teams, open-source code, and cloud platforms. Constant focus on speed to release software to market, along with the traditional slow and manual security checks has caused gaps in continuous security as an important piece in the software supply chain. Today organizations feel more susceptible to external and internal cyber threats due to the vast attack surface in their applications supply chain and the lack of end-to-end governance and risk management.
The software team must secure its software delivery process to avoid vulnerability and security breaches. This needs to be achieved with existing tool chains and without extensive rework of the delivery processes. This talk will present strategies and techniques for providing visibility into the true risk of the existing vulnerabilities, preventing the introduction of security issues in the software, resolving vulnerabilities in production environments quickly, and capturing the deployment bill of materials (DBOM).
Speakers:
Bob Boule
Robert Boule is a technology enthusiast with PASSION for technology and making things work along with a knack for helping others understand how things work. He comes with around 20 years of solution engineering experience in application security, software continuous delivery, and SaaS platforms. He is known for his dynamic presentations in CI/CD and application security integrated in software delivery lifecycle.
Gopinath Rebala
Gopinath Rebala is the CTO of OpsMx, where he has overall responsibility for the machine learning and data processing architectures for Secure Software Delivery. Gopi also has a strong connection with our customers, leading design and architecture for strategic implementations. Gopi is a frequent speaker and well-known leader in continuous delivery and integrating security into software delivery.
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:
In his public lecture, Christian Timmerer provides insights into the fascinating history of video streaming, starting from its humble beginnings before YouTube to the groundbreaking technologies that now dominate platforms like Netflix and ORF ON. Timmerer also presents provocative contributions of his own that have significantly influenced the industry. He concludes by looking at future challenges and invites the audience to join in a discussion.
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.
20 Comprehensive Checklist of Designing and Developing a WebsitePixlogix Infotech
Dive into the world of Website Designing and Developing with Pixlogix! Looking to create a stunning online presence? Look no further! Our comprehensive checklist covers everything you need to know to craft a website that stands out. From user-friendly design to seamless functionality, we've got you covered. Don't miss out on this invaluable resource! Check out our checklist now at Pixlogix and start your journey towards a captivating online presence today.
Threats to mobile devices are more prevalent and increasing in scope and complexity. Users of mobile devices desire to take full advantage of the features
available on those devices, but many of the features provide convenience and capability but sacrifice security. This best practices guide outlines steps the users can take to better protect personal devices and information.
GDG Cloud Southlake #33: Boule & Rebala: Effective AppSec in SDLC using Deplo...James Anderson
Effective Application Security in Software Delivery lifecycle using Deployment Firewall and DBOM
The modern software delivery process (or the CI/CD process) includes many tools, distributed teams, open-source code, and cloud platforms. Constant focus on speed to release software to market, along with the traditional slow and manual security checks has caused gaps in continuous security as an important piece in the software supply chain. Today organizations feel more susceptible to external and internal cyber threats due to the vast attack surface in their applications supply chain and the lack of end-to-end governance and risk management.
The software team must secure its software delivery process to avoid vulnerability and security breaches. This needs to be achieved with existing tool chains and without extensive rework of the delivery processes. This talk will present strategies and techniques for providing visibility into the true risk of the existing vulnerabilities, preventing the introduction of security issues in the software, resolving vulnerabilities in production environments quickly, and capturing the deployment bill of materials (DBOM).
Speakers:
Bob Boule
Robert Boule is a technology enthusiast with PASSION for technology and making things work along with a knack for helping others understand how things work. He comes with around 20 years of solution engineering experience in application security, software continuous delivery, and SaaS platforms. He is known for his dynamic presentations in CI/CD and application security integrated in software delivery lifecycle.
Gopinath Rebala
Gopinath Rebala is the CTO of OpsMx, where he has overall responsibility for the machine learning and data processing architectures for Secure Software Delivery. Gopi also has a strong connection with our customers, leading design and architecture for strategic implementations. Gopi is a frequent speaker and well-known leader in continuous delivery and integrating security into software delivery.
2. 1. NMR in Drug Discovery
M. Pellecchia, D.S. Sem and K. Wuethrich
Nature Reviews, March 2002
2. Mapping Protein-Protein Interactions in Solution by NMR Spectroscopy
E.R.P. Zuiderweg
Biochemistry, January 2002
3. Spin Labels as a Tool to Identify and Characterize Protein-Ligand
Interactions by NMR Spectroscopy
W. Jahnke
ChemBioChem, March 2002
3. • NMR: structure determination and characterisation of molecular dynamics
• Drug Discovery: optimisation of lead compounds
• Use of NMR to detect and investigate molecular interactions
• Advantages :-) : high sensitivity for weak interactions
no false positives
potential to obtain structural information
atomic resolution
• Disadvantages :-( : need for large amounts of soluble protein
4.
5. • using 15N or 13C-labelled protein, acquire HSQC
• carry out titration with ligand, monitored by HSQC
• ligand alters chemical environment around binding site
• this causes perturbation of chemical shift observed in HSQC
• if HSQC assigned mapping of the interface
• furthermore: estimation of stoichiometry, affinity, kinetics, specificity
6. An example of a protein experiencing chemical shift perturbations upon ligand binding.
7. • SAR = “Structure-Activity-Relationships”
obtained by NMR
• screen for low-affinity ligands (mM)
by chemical shift mapping
• optimise two lead ligands at
proximal binding sites
• link ligands obtain high affinity
bidentate ligand (nM!)
8. • cross relaxation occurring between nuclei close in space (dipolar coupling)
• change of intensity of one resonance when the other is perturbed (saturated)
• NOEs can be measured within a 5Å distance between nuclei
• measure intra-ligand and ligand-protein distances
9. • two relaxation mechanisms of perturbed spins:
1. Magnetisation parallel to the magnetic field (Mz) returns to equilibrium
longitudinal relaxation - T1
2. Magnetisation perpendicular to magnetic field (Mxy) returns to zero
transverse relaxation - T2
• relaxation time depends on tumbling rate of molecule in solution
• small molecules tumble quickly, large molecules tumble slowly
• large molecules relax much quicker than small molecules
10. • relaxation enhancement: T2 of ligand decreases as receptor is added
• acquire spectrum of free ligand and ligand + receptor detect binding!
slow tumbling fast tumbling tumbling and relaxation
fast relaxation slow relaxation similar to R
11. • relaxation also depends on gyromagnetic ratio (γ) of nuclei
• γ (e- •) = 658 • γ (p+)
• molecules containing an unpaired electron are paramagnetic
• relaxation rate of nuclei close to paramagnetic centre is increased
• Paramagnetic Relaxation Enhancement (PRE)
• this effect is dependent on the distance (p+- e- •), ~ 1/r6
• measure distances of up to 20 Å
12. Different Effects of Paramagnetics:
• some cause chemical shift changes, but no peak broadening (e.g. Eu3+)
• some cause no chemical shift changes, but significant broadening
(e.g. Mn2+, Cu2+)
Two Possibilities:
1. spin-labelled protein, observe ligand
2. spin-labelled ligand, observe protein resonances
13. • common spin label: TEMPO
• 2,2,6,6-tetramethyl-1-piperidine-N-oxyl
• residues that can be spin labelled: Lys, Tyr, Cys, His, Met
• difference in relaxation rate of ligand upon binding largely enhanced
• advantage :-) : amounts of protein needed are much smaller
• disadvantage :-( : exchange between bound/unbound state must be fast
(in case of tight binder with slow exchange, you don’t detect anything!!!)
14.
15. • if ligand contains Mg(II), exchange for Mn(II)
• if ligand small organic inhibitor, add NO• - substituent
• map the changes observed in HSQC onto structure
• use degree of broadening to measure distance to paramagnetic site