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.
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.
Chemical And Structural Approaches To Rational Drug Design
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Author : David B. Weiner
language : en
Publisher: CRC Press
Release Date : 1994-11-28
Chemical And Structural Approaches To Rational Drug Design written by David B. Weiner and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1994-11-28 with Medical categories.
This book is the first to provide both a broad overview of the current methodologies being applied to drug design and in-depth analyses of progress in specific fields. It details state-of-the-art approaches to pharmaceutical development currently used by some of the world's foremost laboratories. The book features contributors from a variety of fields, new techniques, previously unpublished data, and extensive reference lists.
Rational Drug Design S Growing Role In Drug Development
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Author : Kenneth G. Krul
language : en
Publisher:
Release Date : 1996
Rational Drug Design S Growing Role In Drug Development written by Kenneth G. Krul and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996 with 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.
Theoretical Aspects Of Rational Drug Design Rdd An Overview
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Author : Supratim Ray
language : en
Publisher:
Release Date : 2012-09-22
Theoretical Aspects Of Rational Drug Design Rdd An Overview written by Supratim Ray and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-09-22 with categories.
A Practical Guide To Rational Drug Design
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Author : Sun Hongmao
language : en
Publisher: Woodhead Publishing
Release Date : 2015-10-05
A Practical Guide To Rational Drug Design written by Sun Hongmao and has been published by Woodhead Publishing this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-10-05 with Medical categories.
This book is not going to be an exhaustive survey covering all aspects of rational drug design. Instead, it is going to provide critical know-how through real-world examples. Relevant case studies will be presented and analyzed to illustrate the following: how to optimize a lead compound whether one has high or low levels of structural information; how to derive hits from competitors' active compounds or from natural ligands of the targets; how to springboard from competitors' SAR knowledge in lead optimization; how to design a ligand to interfere with protein-protein interactions by correctly examining the PPI interface; how to circumvent IP blockage using data mining; how to construct and fully utilize a knowledge-based molecular descriptor system; how to build a reliable QSAR model by focusing on data quality and proper selection of molecular descriptors and statistical approaches. A Practical Guide to Rational Drug Design focuses on computational drug design, with only basic coverage of biology and chemistry issues, such as assay design, target validation and synthetic routes. - Discusses various tactics applicable to daily drug design - Readers can download the materials used in the book, including structures, scripts, raw data, protocols, and codes, making this book suitable resource for short courses or workshops - Offers a unique viewpoint on drug discovery research due to the author's cross-discipline education background - Explores the author's rich experiences in both pharmaceutical and academic settings
Rational Drug Design
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Author : Donald G Truhlar
language : en
Publisher:
Release Date : 1999-03-12
Rational Drug Design written by Donald G Truhlar and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999-03-12 with categories.
Innovations And Implementations Of Computer Aided Drug Discovery Strategies In Rational Drug Design
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Author : Sanjeev Kumar Singh
language : en
Publisher: Springer Nature
Release Date : 2021-02-02
Innovations And Implementations Of Computer Aided Drug Discovery Strategies In Rational Drug Design written by Sanjeev Kumar 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 2021-02-02 with Science categories.
This book presents various computer-aided drug discovery methods for the design and development of ligand and structure-based drug molecules. A wide variety of computational approaches are now being used in various stages of drug discovery and development, as well as in clinical studies. Yet, despite the rapid advances in computer software and hardware, combined with the exponential growth in the available biological information, there are many challenges that still need to be addressed, as this book shows. In turn, it shares valuable insights into receptor-ligand interactions in connection with various biological functions and human diseases. The book discusses a wide range of phylogenetic methods and highlights the applications of Molecular Dynamics Simulation in the drug discovery process. It also explores the application of quantum mechanics in order to provide better accuracy when calculating protein-ligand binding interactions and predicting binding affinities. In closing, the book provides illustrative descriptions of major challenges associated with computer-aided drug discovery for the development of therapeutic drugs. Given its scope, it offers a valuable asset for life sciences researchers, medicinal chemists and bioinformaticians looking for the latest information on computer-aided methodologies for drug development, together with their applications in drug discovery.