Computational Approaches Drug Discovery And Design In Medicinal Chemistry And Bioinformatics
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Computational Approaches
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Author : Anna Maria Almerico
language : en
Publisher: Mdpi AG
Release Date : 2022-01-03
Computational Approaches written by Anna Maria Almerico and has been published by Mdpi AG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-01-03 with Science categories.
This book is a collection of original research articles in the field of computer-aided drug design. It reports the use of current and validated computational approaches applied to drug discovery as well as the development of new computational tools to identify new and more potent drugs.
Phytochemistry Computational Tools And Databases In Drug Discovery
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Author : Chukwuebuka Egbuna
language : en
Publisher: Elsevier
Release Date : 2022-11-30
Phytochemistry Computational Tools And Databases In Drug Discovery written by Chukwuebuka Egbuna and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-11-30 with Science categories.
Phytochemistry, Computational Tools and Databases in Drug Discovery presents the state-of-the-art in computational methods and techniques for drug discovery studies from medicinal plants. Various tools and databases for virtual screening and characterization of plant bioactive compounds and their subsequent predictions on biological targets for the discovery of new drugs against specific diseases are presented, along with computational tools for the prediction of the toxic effects of phytochemicals on living systems. The book also provides in-depth insight on the applications of these computational tools as well as the databases that describe the interactions of phytochemicals with diseases along with predictions for druggable bioactive compounds. Useful for drug developers, medicinal chemists, toxicologists, phytochemists, plant biochemists and analytical chemists, this book clearly presents the various computational techniques, tools and databases for phytochemical research. - Provides the various databases, methods and procedures for computational drug discovery in plants - Includes insights into the predictors for properties of phytochemicals against different diseases - Discusses the applications of computational tools and their databases
Computational Drug Discovery
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Author : Pooja A. Chawla
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2024-10-07
Computational Drug Discovery written by Pooja A. Chawla and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-10-07 with Science categories.
Computational methods and understanding computational models are important in modern drug discovery. The book focuses on computational approaches that can improve the development of in silico methodologies. It includes lead hit methods, docking algorithms, computational chiral compounds, structure-based drug design, GROMACS and NAMD, structural genomics, toxicity prediction, enzyme inhibitors and peptidomimetic therapeutics
Sh2 Domains
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Author : Teresa Carlomagno
language : en
Publisher: Springer Nature
Release Date : 2023-09-05
Sh2 Domains written by Teresa Carlomagno and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-09-05 with Science categories.
This volume looks at the latest methods used to study and modulate the biological function and mechanisms of SH2 domains. The chapters in this book are organized into five parts. Part One presents methodology aimed at determining the structures and dynamics of SH2 domains and their complexes with phosphopeptides. Part Two discusses techniques to understand and predict interactions of SH2 domains by measuring or calculating their affinity to phosphopeptides. Part Three focuses on inhibitors of SH2 domains that lead the way for chemical tool development and drug discovery. Part Four describes how to evolve and engineer SH2 domains with specific binding properties, and Part Five explores how to measure the regulation of protein tyrosine phosphatase activity through allosteric binding of peptides to SH2 domains and condensation. 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. Cutting-edge and comprehensive, SH2 Domains: Functional Modules and Evolving Tools in Biology is a valuable resource for researchers, working in the biophysical and biochemical field, who want to learn more about this exciting and versatile class of regulatory and signaling domains.
Physico Chemical And Computational Approaches To Drug Discovery
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Author : Javier Luque
language : en
Publisher: Royal Society of Chemistry
Release Date : 2012-03-31
Physico Chemical And Computational Approaches To Drug Discovery written by Javier Luque and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-03-31 with Medical categories.
Molecular modeling and simulation play a central role in academic and industrial research focused on physico-chemical properties and processes. The efforts carried out in this field have crystallized in a variety of models, simulation methods, and computational techniques that are examining the relationship between the structure, dynamics and functional role of biomolecules and their interactions. In particular, there has been a huge advance in the understanding of the molecular determinants that mediate the interaction between small compounds acting as ligands and their macromolecular targets. This book provides an updated description of the advances experienced in recent years in the field of molecular modeling and simulation of biomolecular recognition, with particular emphasis towards the development of efficient strategies in structure-based drug design.
Computational Approaches For Novel Therapeutic And Diagnostic Designing To Mitigate Sars Cov2 Infection
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Author : Arpana Parihar
language : en
Publisher: Academic Press
Release Date : 2022-07-13
Computational Approaches For Novel Therapeutic And Diagnostic Designing To Mitigate Sars Cov2 Infection written by Arpana Parihar and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-07-13 with Medical categories.
Computational Approaches for Novel Therapeutic and Diagnostic Designing to Mitigate SARS-CoV2 Infection: Revolutionary Strategies to Combat Pandemics compiles information about various computational bioinformatic approaches that can help combat viral infection. The book includes working knowledge of various molecular docking and molecular dynamic simulation approaches that have been exploited for drug repurposing and drug designing purpose. In addition, it sheds light on reverse vaccinomics and immunoinformatic approaches for vaccine designing against SARS-CoV2 infection. This book is an essential resource for researchers, bioinformaticians, computational biologists, computational chemists and pharmaceutical companies who are working on the development of effective and specific therapeutic interventions and point-of-care diagnostic devices using various computational approaches. - Covers computational based approaches for designing and repurposing drugs - Discusses immunoinformatic and reverse vaccinomic approaches for effective vaccine design - Categorizes information about artificial intelligence-based drug screening and diagnostic tools
Pharmacognosy
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Author : Simone Badal McCreath
language : en
Publisher: Elsevier
Release Date : 2023-10-13
Pharmacognosy written by Simone Badal McCreath and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-10-13 with Medical categories.
Pharmacognosy: Fundamentals, Applications and Strategies, Second Edition represents a comprehensive compilation of the philosophical, scientific and technological aspects of contemporary pharmacognosy. The book examines the impact of the advanced techniques of pharmacognosy on improving the quality, safety and effectiveness of traditional medicines, and how pharmacokinetics and pharmacodynamics have a crucial role to play in discerning the relationships of active metabolites to bioavailability and function at the active sites, as well as the metabolism of plant constituents. Structured in seven parts, the book covers the foundational aspects of Pharmacognosy, the chemistry of plant metabolites, their effects, other sources of metabolites, crude drugs from animals, basic animal anatomy and physiology, technological applications and biotechnology, and the current trends in research. New to this edition is a chapter on plant metabolites and SARS-Cov-2, extensive updates on existing chapters and the development of a Laboratory Guide to support instructors execute practical activities on the laboratory setting. Covers the main sources of natural bioactive substances Contains practice questions and laboratory exercises at the end of every chapter to test learning and retention Describes how pharmacokinetics and pharmacodynamics play a crucial role in discerning the relationships of active metabolites to bioavailability and function at active sites Includes a dedicated chapter on the effect of plant metabolites on SARS-CoV-2
Encyclopedia Of Bioinformatics And Computational Biology
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Author :
language : en
Publisher: Elsevier
Release Date : 2018-08-21
Encyclopedia Of Bioinformatics And Computational Biology written by and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-08-21 with Medical categories.
Encyclopedia of Bioinformatics and Computational Biology: ABC of Bioinformatics, Three Volume Set combines elements of computer science, information technology, mathematics, statistics and biotechnology, providing the methodology and in silico solutions to mine biological data and processes. The book covers Theory, Topics and Applications, with a special focus on Integrative –omics and Systems Biology. The theoretical, methodological underpinnings of BCB, including phylogeny are covered, as are more current areas of focus, such as translational bioinformatics, cheminformatics, and environmental informatics. Finally, Applications provide guidance for commonly asked questions. This major reference work spans basic and cutting-edge methodologies authored by leaders in the field, providing an invaluable resource for students, scientists, professionals in research institutes, and a broad swath of researchers in biotechnology and the biomedical and pharmaceutical industries. Brings together information from computer science, information technology, mathematics, statistics and biotechnology Written and reviewed by leading experts in the field, providing a unique and authoritative resource Focuses on the main theoretical and methodological concepts before expanding on specific topics and applications Includes interactive images, multimedia tools and crosslinking to further resources and databases
Computational Drug Discovery And Design
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Author : Riccardo Baron
language : en
Publisher: Humana Press
Release Date : 2011-12-21
Computational Drug Discovery And Design written by Riccardo Baron and has been published by Humana Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-12-21 with Medical categories.
Due to the rapid and steady growth of available low-cost computer power, the use of computers for discovering and designing new drugs is becoming a central topic in modern molecular biology and medicinal chemistry. In Computational Drug Discovery and Design: Methods and Protocols expert researchers in the field provide key techniques to investigate biomedical applications for drug developments based on computational chemistry. These include methods and techniques from binding sites prediction to the accurate inclusion of solvent and entropic effects, from high-throughput screening of large compound databases to the expanding area of protein-protein inhibition, toward quantitative free-energy approaches in ensemble-based drug design using distributed computing. Written in the highly successful Methods in Molecular BiologyTM series format, chapters include introductions to their respective topics, reference to software and open source analysis tools, step-by-step, readily reproducible computational protocols, and key tips on troubleshooting and avoiding known pitfalls. Thorough and intuitive, Computational Drug Discovery and Design: Methods and Protocols aids scientists in the continuing study of state-of-the-art concepts and computer-based methodologies.
Molecular Modeling And Docking Techniques For Drug Discovery And Design
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Author : Bhat, Ajmal Rashid
language : en
Publisher: IGI Global
Release Date : 2025-02-05
Molecular Modeling And Docking Techniques For Drug Discovery And Design written by Bhat, Ajmal Rashid and has been published by IGI Global this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-02-05 with Medical categories.
In the realm of pharmaceutical research, the challenge of efficiently discovering and designing new drugs to combat diseases is ever-present. Traditional approaches to drug discovery often rely on time-consuming and costly experimental methods, leading to lengthy development timelines and high failure rates. This problem is exacerbated by the complexity of molecular interactions and the vast chemical space to explore. As a result, there is a pressing need for innovative solutions that can streamline the drug discovery process and improve its success rate. Molecular Modeling and Docking Techniques for Drug Discovery and Design addresses this critical challenge by offering a comprehensive guide to advanced computational methods in pharmaceutical research. Edited by leading experts in the field, the book provides insights into molecular modeling, docking, and other computational approaches that can significantly accelerate the drug discovery process. By leveraging computational tools and software, researchers can simulate molecular interactions, predict drug efficacy, and optimize chemical structures with greater speed and accuracy than traditional experimental methods.