Applied Computer Aided Drug Design Models And Methods

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Applied Computer Aided Drug Design Models And Methods

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Author : Igor José dos Santos Nascimento
language : en
Publisher: Bentham Science Publishers
Release Date : 2023-12-08

Applied Computer Aided Drug Design Models And Methods written by Igor José dos Santos Nascimento and has been published by Bentham Science Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-12-08 with Science categories.

Designing and developing new drugs is an expensive and time-consuming process, and there is a need to discover new tools or approaches that can optimize this process. Applied Computer-Aided Drug Design: Models and Methods compiles information about the main advances in computational tools for discovering new drugs in a simple and accessible language for academic students to early career researchers. The book aims to help readers understand how to discover molecules with therapeutic potential by bringing essential information about the subject into one volume. Key Features · Presents the concepts and evolution of classical techniques, up to the use of modern methods based on computational chemistry in accessible format. · Gives a primer on structure- and ligand-based drug design and their predictive capacity to discover new drugs. · Explains theoretical fundamentals and applications of computer-aided drug design. · Focuses on a range of applications of the computations tools, such as molecular docking; molecular dynamics simulations; homology modeling, pharmacophore modeling, quantitative structure-activity relationships (QSAR), density functional theory (DFT), fragment-based drug design (FBDD), and free energy perturbation (FEP). · Includes scientific reference for advanced readers Readership Students, teachers and early career researchers.

Applied Computer Aided Drug Design

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Author : Igor José Dos Santos Nascimento
language : en
Publisher:
Release Date : 2023-12-08

Applied Computer Aided Drug Design written by Igor José Dos Santos Nascimento and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-12-08 with Medical categories.

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.

Computer Aided And Machine Learning Driven Drug Design

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Author : Vinícius Gonçalves Maltarollo
language : en
Publisher: Springer Nature
Release Date : 2025-02-27

Computer Aided And Machine Learning Driven Drug Design written by Vinícius Gonçalves Maltarollo and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-02-27 with Science categories.

The computer-aided drug design research field comprises several different knowledge areas, and often, researchers are only familiar or experienced with a small fraction of them. Indeed, pharmaceutical industries and large academic groups rely on a broad range of professionals, including chemists, biologists, pharmacists, and computer scientists. In this sense, it is difficult to be an expert in every single CADD approach. Furthermore, there are well-established methods that are constantly revisited, and novel approaches are introduced, such as machine-learning based scoring functions for molecular docking. This book provides an organized update of the most commonly employed CADD techniques, as well as successful examples of actual applications to develop bioactive compounds/drug candidates. Also includes is a section of case studies that cover certain pharmacological/target classes, focusing on the applications of the previously described methods. This part will especially appeal to professionals who are not as interested in the theoretical aspects of CADD. This is an ideal book for students, researchers, and industry professionals in the fields of pharmacy, chemistry, biology, bioinformatics, computer sciences, and medicine who are seeking a go-to reference on drug design and medicinal chemistry.

Drug Discovery And Development Third Edition

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Author : James J. O'Donnell
language : en
Publisher: CRC Press
Release Date : 2019-12-13

Drug Discovery And Development Third Edition written by James J. O'Donnell and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-12-13 with Medical categories.

Drug Discovery and Development, Third Edition presents up-to-date scientific information for maximizing the ability of a multidisciplinary research team to discover and bring new drugs to the marketplace. It explores many scientific advances in new drug discovery and development for areas such as screening technologies, biotechnology approaches, and evaluation of efficacy and safety of drug candidates through preclinical testing. This book also greatly expands the focus on the clinical pharmacology, regulatory, and business aspects of bringing new drugs to the market and offers coverage of essential topics for companies involved in drug development. Historical perspectives and predicted trends are also provided. Features: Highlights emerging scientific fields relevant to drug discovery such as the microbiome, nanotechnology, and cancer immunotherapy; and novel research tools such as CRISPR and DNA-encoded libraries Case study detailing the discovery of the anti-cancer drug, lorlatinib Venture capitalist commentary on trends and best practices in drug discovery and development Comprehensive review of regulations and their impact on drug development, highlighting special populations, orphan drugs, and pharmaceutical compounding Multidiscipline functioning of an Academic Research Enterprise, plus a chapter on Ethical Concerns in Research Contributions by 70+ experts from industry and academia specialists who developed and are practitioners of the science and business

Computational Drug Discovery And Design

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Author :
language : en
Publisher:
Release Date : 2023

Computational Drug Discovery And 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 2023 with Drugs categories.

This second edition provides new and updated methods and techniques for identification of drug target, binding sites prediction, high- throughput virtual screening, lead discovery and optimization, conformational sampling, prediction of pharmacokinetic properties using computer-based methodologies. Chapters also focus on the application of the latest artificial intelligence technologies for computer aided drug discovery. Written in the format of the highly successful Methods in Molecular Biology series, each chapter includes an introduction to the topic, lists necessary methods, includes tips on troubleshooting and known pitfalls, and step-by-step, readily reproducible protocols.

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

Applications Of Computational Tools In Drug Design And Development

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Author : S.N. Koteswara Rao G.
language : en
Publisher: Springer Nature
Release Date : 2025-05-20

Applications Of Computational Tools In Drug Design And Development written by S.N. Koteswara Rao G. and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-05-20 with Medical categories.

This book provides a comprehensive overview of the role of computers and computational tools at different stages of drug discovery and development. Designed to meet the needs of a beginner to advanced learner, the book provides the information on the tools, how they work, with the latest reports on applications in drug design, drug delivery and building network pharmacology models. Part I explores the pharmacological aspects, covering computational simulation of drug delivery at the molecular level, modeling for formulation design, and the revolutionary use of computational fluid dynamics in pharmaceutical processes. Specific applications such as pharmaceutical die filling processes, inhalation aerosol-based targeted drug delivery, and the development of inhalation compounds using in silico modeling tools are discussed. The use of computational tools in cheminformatics and their application in preformulation perspectives for drug delivery are also included. Part II expands the scope to include solubility prediction, absorption prediction, protein binding prediction, bio-permeability prediction, toxicity prediction, and metabolism prediction. It covers the identification of potential sites of metabolism in lead molecules and computer-assisted simulation studies to understand drug-polymer interactions. Recent advances in drug likeness screening using software and online tools are also reviewed. Part III focuses on specific therapeutic areas. The chapters examine the mechanistic understanding of anti-Alzheimer's agents, the design of novel antidiabetic agents, and the exploration of drug design for atherosclerosis. It also covers modern computational intelligence-based drug repurposing for cancer therapeutics, computational analyses of the mechanism of action of antiepileptic agents, and rational approaches for designing antihypertensive agents. The final chapters explore drug discovery and computational strategies in the context of multi-drug-resistant tuberculosis and the network pharmacology approach to uncover the pharmacological mechanisms of natural products. The book will be a useful reference for researchers, students and professionals in the field of life sciences, chemistry, pharmaceutics and bioinformatics.

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.

Molecular Docking For Computer Aided Drug Design

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Author : Mohane S. Coumar
language : en
Publisher: Academic Press
Release Date : 2021-02-17

Molecular Docking For Computer Aided Drug Design written by Mohane S. Coumar and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-02-17 with Medical categories.

Molecular Docking for Computer-Aided Drug Design: Fundamentals, Techniques, Resources and Applications offers in-depth coverage on the use of molecular docking for drug design. The book is divided into three main sections that cover basic techniques, tools, web servers and applications. It is an essential reference for students and researchers involved in drug design and discovery. - Covers the latest information and state-of-the-art trends in structure-based drug design methodologies - Includes case studies that complement learning - Consolidates fundamental concepts and current practice of molecular docking into one convenient resource