Computational And Structural Approaches To Drug Discovery
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Computational And Structural Approaches To Drug Discovery
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Author : Robert M. Stroud
language : en
Publisher: Royal Society of Chemistry
Release Date : 2008
Computational And Structural Approaches To Drug Discovery written by Robert M. Stroud 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 2008 with Medical categories.
1.-Facing the Wall in Computationally Based Approaches to Drug Discovery / Janet S. Finer-Moore and Jeff Blaney and Robert M. Stroud. 2.-The Changing Landscape in Drug Discovery / Hugo Kubinyi. 3.-Purine Nucleoside Phosphorylase / Yang Zhang and Steven E. Ealick. 4.-Application and Limitations of X-Ray Crystallographic Data in Structure-Guided Ligand and Drug Design / Andrew M. Davis and Simon J. Teague and Gerard J. Kleywegt. 5.-Dealing with Bound Waters in a Site: Do they Leave or Stay? / Donald Hamelberg and J. Andrew McCammon. 6.-Knowledge-Based Methods in Structure-Based Design / Marcel L. Verdonk and Wijnand T. M. Mooij. 7.-Combating Drug Resistance - Identifying Resilient Molecular Targets and Robust Drugs / Celia A. Schiffer. 8.-Docking Algorithms and Scoring Functions; State-of-the-Art and Current Limitations / Gregory L. Warren and Catherine E. Peishoff and Martha S. Head. 9.-Application of Docking Methods to Structure-Based Drug Design / Demetri T. Moustakas. 10.-Strength in Flexibility: Modeling Side-Chain Conformational Change in Docking and Screening / Leslie A. Kuhn. 11.-Avoiding the Rigid Receptor: Side-Chain Rotamers / Amy C. Anderson. 12.-Computational Prediction of Aqueous Solubility, Oral Bioavailability, P450 Activity and hERG Channel Blockade / David E. Clark. 13.-Shadows on Screens / Brian K. Shoichet and Brian Y. Feng and Kristin E. D. Coan. 14.-Iterative Docking Strategies for Virtual Ligand Screening / Albert E. Beuscher IV and Arthur J. Olson. 15.-Challenges and Progresses in Calculations of Binding Free Energies - What Does it Take to Quantify Electrostatic Contributions to Protein-Ligand Interactions? / Mitsunori Kato and Sonja Braun-Sand and Arieh Warshel. 16.-Discovery and Extrapolation of Fragment Structures towards Drug Design / Alessio Ciulli and Tom L. Blundell and Chris Abell. 17.-A Link Means a Lot: Disulfide Tethering in Structure-Based Drug Design / Jeanne A. Hardy. 18.-The Impact of Protein Kinase Structures on Drug Discovery / Chao Zhang and Sung-Hou Kim.
Computational And Structural Approaches To Drug Discovery
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Author : Robert Stroud
language : en
Publisher:
Release Date : 2007
Computational And Structural Approaches To Drug Discovery written by Robert Stroud and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007 with categories.
Biophysical And Computational Tools In Drug Discovery
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Author : Anil Kumar Saxena
language : en
Publisher: Springer Nature
Release Date : 2021-10-18
Biophysical And Computational Tools In Drug Discovery written by Anil Kumar Saxena and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-10-18 with Science categories.
This book reviews recent physicochemical and biophysical techniques applied in drug discovery research, and it outlines the latest advances in computational drug design. Divided into 10 chapters, the book discusses about the role of structural biology in drug discovery, and offers useful application cases of several biophysical and computational methods, including time-resolved fluorometry (TRF) with Förster resonance energy transfer (FRET), X-Ray crystallography, nuclear magnetic resonance spectroscopy, mass spectroscopy, generative machine learning for inverse molecular design, quantum mechanics/molecular mechanics (QM/MM,ONIOM) and quantum molecular dynamics (QMT) methods. Particular attention is given to computational search techniques applied to peptide vaccines using novel mathematical descriptors and structure and ligand-based virtual screening techniques in drug discovery research. Given its scope, the book is a valuable resource for students, researchers and professionals from pharmaceutical industry interested in drug design and discovery.
Structure Based Drug Design
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Author : P.W. Codding
language : en
Publisher: Boom Koninklijke Uitgevers
Release Date : 1998-08-31
Structure Based Drug Design written by P.W. Codding and has been published by Boom Koninklijke Uitgevers this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998-08-31 with Medical categories.
Proceedings of the NATO Advanced Study Institute on Experimental and Computational Approaches to Structure-Based Drug Design, Erice, Sicily, Italy, May 9-19, 1996
Computational Structural Biology
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Author : Manuel Claude Peitsch
language : en
Publisher: World Scientific
Release Date : 2008
Computational Structural Biology written by Manuel Claude Peitsch and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008 with Science categories.
This work covers the impact of computational structural biology on protein structure prediction methods, macromolecular function and protein design, and key methods in drug discovery. It also addresses the computational challenges of experimental approaches in structural biology.
Structural Bioinformatics Applications In Preclinical Drug Discovery Process
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Author : C. Gopi Mohan
language : en
Publisher: Springer
Release Date : 2019-01-10
Structural Bioinformatics Applications In Preclinical Drug Discovery Process written by C. Gopi Mohan and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-01-10 with Science categories.
This book reviews the advances and challenges of structure-based drug design in the preclinical drug discovery process, addressing various diseases, including malaria, tuberculosis and cancer. Written by internationally recognized researchers, this edited book discusses how the application of the various in-silico techniques, such as molecular docking, virtual screening, pharmacophore modeling, molecular dynamics simulations, and residue interaction networks offers insights into pharmacologically active novel molecular entities. It presents a clear concept of the molecular mechanism of different drug targets and explores methods to help understand drug resistance. In addition, it includes chapters dedicated to natural-product- derived medicines, combinatorial drug discovery, the CryoEM technique for structure-based drug design and big data in drug discovery. The book offers an invaluable resource for graduate and postgraduate students, as well as forresearchers in academic and industrial laboratories working in the areas of chemoinformatics, medicinal and pharmaceutical chemistry and pharmacoinformatics.
Biomolecular Simulations In Structure Based Drug Discovery
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Author : Francesco L. Gervasio
language : en
Publisher: John Wiley & Sons
Release Date : 2019-04-29
Biomolecular Simulations In Structure Based Drug Discovery written by Francesco L. Gervasio 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 2019-04-29 with Medical categories.
A guide to applying the power of modern simulation tools to better drug design Biomolecular Simulations in Structure-based Drug Discovery offers an up-to-date and comprehensive review of modern simulation tools and their applications in real-life drug discovery, for better and quicker results in structure-based drug design. The authors describe common tools used in the biomolecular simulation of drugs and their targets and offer an analysis of the accuracy of the predictions. They also show how to integrate modeling with other experimental data. Filled with numerous case studies from different therapeutic fields, the book helps professionals to quickly adopt these new methods for their current projects. Experts from the pharmaceutical industry and academic institutions present real-life examples for important target classes such as GPCRs, ion channels and amyloids as well as for common challenges in structure-based drug discovery. Biomolecular Simulations in Structure-based Drug Discovery is an important resource that: -Contains a review of the current generation of biomolecular simulation tools that have the robustness and speed that allows them to be used as routine tools by non-specialists -Includes information on the novel methods and strategies for the modeling of drug-target interactions within the framework of real-life drug discovery and development -Offers numerous illustrative case studies from a wide-range of therapeutic fields -Presents an application-oriented reference that is ideal for those working in the various fields Written for medicinal chemists, professionals in the pharmaceutical industry, and pharmaceutical chemists, Biomolecular Simulations in Structure-based Drug Discovery is a comprehensive resource to modern simulation tools that complement and have the potential to complement or replace laboratory assays for better results in drug design.
Structure Based Drug Discovery
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Author : Harren Jhoti
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-05-24
Structure Based Drug Discovery written by Harren Jhoti 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 2007-05-24 with Science categories.
Structure-based drug discovery methods have been transformed in the last 5-10 years and are now having a major impact on the discovery of new drugs. Some of the most exciting developments in the field, such as Fragment-based methods, are described in this book. The book describes the latest developments in technologies that can be used to obtain the 3-D structures including the high profile structural genomics approaches being utilised worldwide. The use of 3-D protein structures in new, Fragment-based, approaches to drug discovery are described in some detail. This book includes experimental approaches using X-ray crystallography and NMR for Fragment-based screening as well as other biophysical methods for studying protein/ligand interactions. In addition, developments in computational chemistry methodology are covered together with an assessment of practical applications.
Target Discovery And Validation
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Author : Alleyn T. Plowright
language : en
Publisher: John Wiley & Sons
Release Date : 2020-02-18
Target Discovery And Validation written by Alleyn T. Plowright 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 2020-02-18 with Medical categories.
The modern drug developers? guide for making informed choices among the diverse target identification methods Target Discovery and Validation: Methods and Strategies for Drug Discovery offers a hands-on review of the modern technologies for drug target identification and validation. With contributions from noted industry and academic experts, the book addresses the most recent chemical, biological, and computational methods. Additionally, the book highlights techologies that are applicable to ?difficult? targets and drugs directed at multiple targets, including chemoproteomics, activity-based protein profiling, pathway mapping, genome-wide association studies, and array-based profiling. Throughout, the authors highlight a range of diverse approaches, and target validation studies reveal how these methods can support academic and drug discovery scientists in their target discovery and validation research. This resource: -Offers a guide to identifying and validating targets, a key enabling technology without which no new drug development is possible -Presents the information needed for choosing the appropriate assay method from the ever-growing range of available options -Provides practical examples from recent drug development projects, e. g. in kinase inhibitor profiling Written for medicinal chemists, pharmaceutical professionals, biochemists, biotechnology professionals, and pharmaceutical chemists, Target Discovery and Validation explores the current methods for the identification and validation of drug targets in one comrpehensive volume. It also includes numerous practical examples.
Drug Design And Discovery
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Author : Seetharama D. Satyanarayanajois
language : en
Publisher: Humana Press
Release Date : 2011-02-16
Drug Design And Discovery written by Seetharama D. Satyanarayanajois and has been published by Humana Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-02-16 with Medical categories.
Research in the pharmaceutical sciences and medicinal chemistry has taken an important new direction in the past two decades with a focus on large molecules, especially peptides and proteins, as well as DNA therapeutics. In Drug Design and Discovery: Methods and Protocols, leading experts provide an in-depth view of key protocols that are commonly used in drug discovery laboratories. Covering both classic and cutting-edge techniques, this volume explores computational docking, quantitative structure-activity relationship (QSAR), peptide synthesis, labeling of peptides and proteins with fluorescent labels, DNA-microarray, zebrafish model for drug screening, and other analytical screening and biological assays that are routinely used during the drug discovery process. Written in the highly successful Methods in Molecular BiologyTM series format, chapters include introductions to their respective topics, lists of the necessary materials, step-by-step, readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls. Thorough and accessible, Drug Design and Discovery: Methods and Protocols serve as a vital laboratory reference for pharmaceutical chemists, medicinal chemists, and pharmacologists as well as for molecular biologists.