Computational Methods For Rational Drug Design

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Computational Methods For Rational Drug Design

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Author : Mithun Rudrapal
language : en
Publisher: John Wiley & Sons
Release Date : 2025-02-05

Computational Methods For Rational Drug Design written by Mithun Rudrapal and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-02-05 with Science categories.

Comprehensive resource covering computational tools and techniques for the development of cost-effective drugs to combat diseases, with specific disease examples Computational Methods for Rational Drug Design covers the tools and techniques of drug design with applications to the discovery of small molecule-based therapeutics, detailing methodologies and practical applications and addressing the challenges of techniques like AI/ML and drug design for unknown receptor structures. Divided into 23 chapters, the contributors address various cutting-edge areas of therapeutic importance such as neurodegenerative disorders, cancer, multi-drug resistant bacterial infections, inflammatory diseases, and viral infections. Edited by a highly qualified academic with significant research contributions to the field, Computational Methods for Rational Drug Design explores topics including: Computer-assisted methods and tools for structure- and ligand-based drug design, virtual screening and lead discovery, and ADMET and physicochemical assessments In silico and pharmacophore modeling, fragment-based design, de novo drug design and scaffold hopping, network-based methods and drug discovery Rational design of natural products, peptides, enzyme inhibitors, drugs for neurodegenerative disorders, anti-inflammatory therapeutics, antibacterials for multi-drug resistant infections, and antiviral and anticancer therapeutics Protac and protide strategies in drug design, intrinsically disordered proteins (IDPs) in drug discovery and lung cancer treatment through ALK receptor-targeted drug metabolism and pharmacokinetics Helping readers seamlessly navigate the challenges of drug design, Computational Methods for Rational Drug Design is an essential reference for pharmaceutical and medicinal chemists, biochemists, pharmacologists, and phytochemists, along with molecular modeling and computational drug discovery professionals.

Improving And Testing Rational Drug Design With Computational Methods And Experimental Model Systems

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Author : Michael Harder
language : en
Publisher:
Release Date : 2014

Improving And Testing Rational Drug Design With Computational Methods And Experimental Model Systems written by Michael Harder and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014 with categories.

Rational Drug Design

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Author : Thomas Mavromoustakos
language : en
Publisher: Humana
Release Date : 2019-08-07

Rational Drug Design written by Thomas Mavromoustakos and has been published by Humana this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-08-07 with Medical categories.

This volume covers several aspects of rational drug design, such as synthesis of novel bioactive drugs; development and application of new methodologies; computational methods valuable for the establishment of new approaches in drug discovery; and the effects of physical-chemical and ADMET properties of the designed potential drugs. Chapters guide readers through amyloid deposits, Saturation Transfer Difference (STD) NMR, methods on bioguided design, the importance of lipophilicity in drug design, ADMET, FRET, structural biology, and homology modeling. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary materials and reagents, step-by-step, readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls. Authoritative and cutting-edge, Rational Drug Design: Methods and Protocols aims to ensure successful results in the further study of this vital field.

Computational Methods In Drug Design

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Author :
language : en
Publisher:
Release Date : 1993

Computational Methods In Drug Design written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1993 with Drugs categories.

Rational Drug Design

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Author : Abby L. Parrill
language : en
Publisher:
Release Date : 1999

Rational Drug Design written by Abby L. Parrill and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999 with Mathematics categories.

This book is an overview of current progress in drug design. It focuses on energetics of drug interactions with solvents and biomolecules, applications of traditional drug design methods, and related evolutionary algorithms.

Free Energy Calculations In Rational Drug Design

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Author : M. Rami Reddy
language : en
Publisher: Springer Science & Business Media
Release Date : 2001-12-31

Free Energy Calculations In Rational Drug Design written by M. Rami Reddy and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001-12-31 with Medical categories.

Free energy calculations represent the most accurate computational method available for predicting enzyme inhibitor binding affinities. Advances in computer power in the 1990s enabled the practical application of these calculations in rationale drug design. This book represents the first comprehensive review of this growing area of research and covers the basic theory underlying the method, numerous state of the art strategies designed to improve throughput and dozen examples wherein free energy calculations were used to design and evaluate potential drug candidates.

Revolutionizing Drug Discovery Cutting Edge Computational Techniques

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Author :
language : en
Publisher: Academic Press
Release Date : 2025-04-03

Revolutionizing Drug Discovery Cutting Edge Computational Techniques written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-04-03 with Medical categories.

Revolutionizing Drug Discovery: Cutting-Edge Computational Techniques, Volume 103 is an essential guide for professionals, researchers, and students in the pharmaceutical and biotech industries, providing an in-depth look at how computational methods transform drug development. Chapters in this new release include Innovative Computational Approaches in Drug Discovery and Design, Advanced Molecular Modeling of Proteins: Methods, Breakthroughs, and Future Prospects, Predictive Cavity and Binding Site Identification: Techniques and Applications, ADMET Tools in the Digital Era: Applications and Limitations, Essential Database Resources for Modern Drug Discovery, Deep Learning for Drug Design and Development, and much more.Other sections cover Molecular Docking and Structure-Based Drug Design: From Theory to Practice, Molecular Dynamics Simulations: Insights into Protein and Protein-Ligand Interactions, Targeting Disease: Computational Approaches for Drug Target Identification, High-throughput computational Screening for Lead Discovery and Development, Harnessing Machine Learning for Rational Drug Design, Identifying Novel Drug Targets with Computational Precision, Computational Exploration of Viral Cell Membrane Structures for Identifying Novel Therapeutic Target, and many more interesting topics. - Offers expert insights from leading authorities on computational techniques in drug discovery, ensuring readers gain accurate, cutting-edge knowledge - Includes illustrative graphics and case studies to enhance comprehension and engagement for readers across disciplines - Provides forward-looking perspectives on the role of computational methods in drug development, highlighting both current advancements and future trends

Computational Molecular Dynamics Challenges Methods Ideas

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Author : Peter Deuflhard
language : en
Publisher: Springer
Release Date : 1999

Computational Molecular Dynamics Challenges Methods Ideas written by Peter Deuflhard and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999 with Mathematics categories.

On May 21-24, 1997 the Second International Symposium on Algorithms for Macromolecular Modelling was held at the Konrad Zuse Zentrum in Berlin. The event brought together computational scientists in fields like biochemistry, biophysics, physical chemistry, or statistical physics and numerical analysts as well as computer scientists working on the advancement of algorithms, for a total of over 120 participants from 19 countries. In the course of the symposium, the speakers agreed to produce a representative volume that combines survey articles and original papers (all refereed) to give an impression of the present state of the art of Molecular Dynamics. The 29 articles of the book reflect the main topics of the Berlin meeting which were i) Conformational Dynamics, ii) Thermodynamic Modelling, iii) Advanced Time-Stepping Algorithms, iv) Quantum-Classical Simulations and Fast Force Field and v) Fast Force Field Evaluation.

Computational Methods For The Analysis Of Molecular Diversity

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Author : Peter Willett
language : en
Publisher:
Release Date : 1997

Computational Methods For The Analysis Of Molecular Diversity written by Peter Willett and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997 with Combinatorial chemistry categories.

Proceedings Of The Ieee Conference On Evolutionary Computation

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Author :
language : en
Publisher:
Release Date : 1994

Proceedings Of The Ieee Conference On Evolutionary Computation written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1994 with Algorithms categories.