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.
Computational Methods For Rational Drug Design
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Author : Mithun Rudrapal
language : en
Publisher: John Wiley & Sons
Release Date : 2024-12-06
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 2024-12-06 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.
Rational Drug Design
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Author : Thomas Mavromoustakos
language : en
Publisher: Humana
Release Date : 2018-07-24
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 2018-07-24 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.
The Organic Chemistry Of Drug Design And Drug Action
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Author : Richard B. Silverman
language : en
Publisher: Elsevier
Release Date : 2012-12-02
The Organic Chemistry Of Drug Design And Drug Action written by Richard B. Silverman and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-02 with Science categories.
Standard medicinal chemistry courses and texts are organized by classes of drugs with an emphasis on descriptions of their biological and pharmacological effects. This book represents a new approach based on physical organic chemical principles and reaction mechanisms that allow the reader to extrapolate to many related classes of drug molecules. The Second Edition reflects the significant changes in the drug industry over the past decade, and includes chapter problems and other elements that make the book more useful for course instruction. - New edition includes new chapter problems and exercises to help students learn, plus extensive references and illustrations - Clearly presents an organic chemist's perspective of how drugs are designed and function, incorporating the extensive changes in the drug industry over the past ten years - Well-respected author has published over 200 articles, earned 21 patents, and invented a drug that is under consideration for commercialization
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.
Application Of Computational Techniques In Pharmacy And Medicine
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Author : Leonid Gorb
language : en
Publisher: Springer
Release Date : 2014-11-07
Application Of Computational Techniques In Pharmacy And Medicine written by Leonid Gorb and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-11-07 with Science categories.
The proposed volume provides both fundamental and detailed information about the computational and computational-experimental studies which improve our knowledge of how leaving matter functions, the different properties of drugs (including the calculation and the design of new ones), and the creation of completely new ways of treating numerical diseases. Whenever it is possible, the interplay between theory and experiment is provided. The book features computational techniques such as quantum-chemical and molecular dynamic approaches and quantitative structure–activity relationships. The initial chapters describe the state-of-the art research on the computational investigations in molecular biology, molecular pharmacy, and molecular medicine performed with the use of pure quantum-chemical techniques. The central part of the book illustrates the status of computational techniques that utilize hybrid, so called QM/MM approximations as well as the results of the QSAR studies which now are the most popular in predicting drugs’ efficiency. The last chapters describe combined computational and experimental investigations.
Molecular Docking And Molecular Dynamics
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Author : Amalia Stefaniu
language : en
Publisher: BoD – Books on Demand
Release Date : 2019-12-18
Molecular Docking And Molecular Dynamics written by Amalia Stefaniu and has been published by BoD – Books on Demand this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-12-18 with Medical categories.
This book clearly explains the principles of in silico tools of molecular docking and molecular dynamics. It provides examples of algorithms and procedures proposed by different software programs for visualizing and identifying potential interactions in complexes of biochemical interest. The book is structured in six chapters, each of which discusses different molecular simulation methodologies and provides concrete examples of complexes interactions. In each chapter authors give an overview of the treated subject, a description of the methodologies used, and a discussion of the results. The authors describe computational ways to achieve a rational design of bioactive compounds with various therapeutic applications, including antitumoral agents, antitubercular drugs, nonsteroidal anti-inflammatory drugs, and radiopharmaceuticals.
Concepts And Experimental Protocols Of Modelling And Informatics In Drug Design
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Author : Om Silakari
language : en
Publisher: Academic Press
Release Date : 2020-11-05
Concepts And Experimental Protocols Of Modelling And Informatics In Drug Design written by Om Silakari and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-11-05 with Medical categories.
Concepts and Experimental Protocols of Modelling and Informatics in Drug Design discusses each experimental protocol utilized in the field of bioinformatics, focusing especially on computer modeling for drug development. It helps the user in understanding the field of computer-aided molecular modeling (CAMM) by presenting solved exercises and examples. The book discusses topics such as fundamentals of molecular modeling, QSAR model generation, protein databases and how to use them to select and analyze protein structure, and pharmacophore modeling for drug targets. Additionally, it discusses data retrieval system, molecular surfaces, and freeware and online servers. The book is a valuable source for graduate students and researchers on bioinformatics, molecular modeling, biotechnology and several members of biomedical field who need to understand more about computer-aided molecular modeling. - Presents exercises with solutions to aid readers in validating their own protocol - Brings a thorough interpretation of results of each exercise to help readers compare them to their own study - Explains each parameter utilized in the algorithms to help readers understand and manipulate various features of molecules and target protein to design their study
Computer Aided Drug Design
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Author : Dev Bukhsh Singh
language : en
Publisher: Springer Nature
Release Date : 2020-10-09
Computer Aided Drug Design written by Dev Bukhsh Singh and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-10-09 with Medical categories.
This book provides up-to-date information on bioinformatics tools for the discovery and development of new drug molecules. It discusses a range of computational applications, including three-dimensional modeling of protein structures, protein-ligand docking, and molecular dynamics simulation of protein-ligand complexes for identifying desirable drug candidates. It also explores computational approaches for identifying potential drug targets and for pharmacophore modeling. Moreover, it presents structure- and ligand-based drug design tools to optimize known drugs and guide the design of new molecules. The book also describes methods for identifying small-molecule binding pockets in proteins, and summarizes the databases used to explore the essential properties of drugs, drug-like small molecules and their targets. In addition, the book highlights various tools to predict the absorption, distribution, metabolism, excretion (ADME) and toxicity (T) of potential drug candidates. Lastly, it reviews in silico tools that can facilitate vaccine design and discusses their limitations.
Algorithms For Big Data
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Author : Hannah Bast
language : en
Publisher: Springer Nature
Release Date : 2023-01-17
Algorithms For Big Data written by Hannah Bast and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-01-17 with Computers categories.
This open access book surveys the progress in addressing selected challenges related to the growth of big data in combination with increasingly complicated hardware. It emerged from a research program established by the German Research Foundation (DFG) as priority program SPP 1736 on Algorithmics for Big Data where researchers from theoretical computer science worked together with application experts in order to tackle problems in domains such as networking, genomics research, and information retrieval. Such domains are unthinkable without substantial hardware and software support, and these systems acquire, process, exchange, and store data at an exponential rate. The chapters of this volume summarize the results of projects realized within the program and survey-related work. This is an open access book.