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Drug Design

Structure- and Ligand-Based Approaches

Author: Kenneth M. Merz, Jr

Publisher: Cambridge University Press


Category: Medical

Page: 274

View: 353

This book provides a complete snapshot of various experimental approaches to structure-based and ligand-based drug design and is illustrated with more than 200 images.

Chemoinformatics Approaches to Structure- and Ligand-Based Drug Design

Author: Adriano D. Andricopulo

Publisher: Frontiers Media SA




View: 263

Chemoinformatics is paramount to current drug discovery. Structure- and ligand-based drug design strategies have been used to uncover hidden patterns in large amounts of data, and to disclose the molecular aspects underlying ligand-receptor interactions. This Research Topic aims to share with a broad audience the most recent trends in the use of chemoinformatics in drug design. To that end, experts in all areas of drug discovery have made their knowledge available through a series of articles that report state-of-the-art approaches. Readers are provided with outstanding contributions focusing on a wide variety of topics which will be of great value to those interested in the many different and exciting facets of drug design.

Trypanosomatid Diseases

Molecular Routes to Drug Discovery

Author: Timo Jäger

Publisher: John Wiley & Sons


Category: Medical

Page: 576

View: 627

This is the first resource to provide researchers in academia and industry with an urgently needed update on drug intervention against trypanosomatides. As such, it covers every aspect of the topic from basic research findings, via current treatments to translational approaches in drug development and includes both human and livestock diseases. The outstanding editor and contributor team reads like a Who?s Who of the field, thus guaranteeing the outstanding quality of this ready reference.

Applied Chemoinformatics

Achievements and Future Opportunities

Author: Thomas Engel

Publisher: John Wiley & Sons


Category: Science

Page: 416

View: 267

Edited by world-famous pioneers in chemoinformatics, this is a clearly structured and applications-oriented approach to the topic, providing up-to-date and focused information on the wide range of applications in this exciting field. The authors explain methods and software tools, such that the reader will not only learn the basics but also how to use the different software packages available. Experts describe applications in such different fields as structure-spectra correlations, virtual screening, prediction of active sites, library design, the prediction of the properties of chemicals, the development of new cosmetics products, quality control in food, the design of new materials with improved properties, toxicity modeling, assessment of the risk of chemicals, and the control of chemical processes. The book is aimed at advanced students as well as lectures but also at scientists that want to learn how chemoinformatics could assist them in solving their daily scientific tasks. Together with the corresponding textbook Chemoinformatics - Basic Concepts and Methods (ISBN 9783527331093) on the fundamentals of chemoinformatics readers will have a comprehensive overview of the field.

Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment

Author: Roy, Kunal

Publisher: IGI Global


Category: Technology & Engineering

Page: 727

View: 153

Quantitative structure-activity relationships (QSARs) represent predictive models derived from the application of statistical tools correlating biological activity or other properties of chemicals with descriptors representative of molecular structure and/or property. Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment discusses recent advancements in the field of QSARs with special reference to their application in drug development, predictive toxicology, and chemical risk analysis. Focusing on emerging research in the field, this book is an ideal reference source for industry professionals, students, and academicians in the fields of medicinal chemistry and toxicology.

Computational Chemistry Methods in Structural Biology


Publisher: Academic Press


Category: Science

Page: 360

View: 564

Published continuously since 1944, the Advances in Protein Chemistry and Structural Biology serial has been a continuous, essential resource for protein chemists. Covering reviews of methodology and research in all aspects of protein chemistry, including purification/expression, proteomics, modeling and structural determination and design, each volume brings forth new information about protocols and analysis of proteins while presenting the most recent findings from leading experts in a broad range of protein-related topics. This volume features articles on Computational Chemistry methods in Structural Biology. Essential resource for protein chemists This volume features articles on Computational Chemistry methods in Structural Biology

Drug Design Strategies

Computational Techniques and Applications

Author: Lee Banting

Publisher: Royal Society of Chemistry


Category: Medical

Page: 239

View: 347

This book, aimed at academics, industrialists and post-graduates, documents the latest research into computer aided drug design.

Computational and Structural Approaches to Drug Discovery

Ligand-protein Interactions

Author: Robert M. Stroud

Publisher: Royal Society of Chemistry


Category: Medical

Page: 382

View: 276

This insightful book represents the experience and understanding of the global experts in the field and spotlights both the structural and medicinal chemistry aspects of drug design. The need to 'encode' the physiological factors of pharmacology, a key area, is explored.

Structure-based Design of Drugs and Other Bioactive Molecules

Tools and Strategies

Author: Arun K. Ghosh

Publisher: John Wiley & Sons


Category: Medical

Page: 474

View: 368

Drug design is a complex, challenging and innovative research area. Structure-based molecular design has transformed the drug discovery approach in modern medicine. Traditionally, focus has been placed on computational, structural or synthetic methods only in isolation. This one-of-akind guide integrates all three skill sets for a complete picture of contemporary structure-based design. This practical approach provides the tools to develop a high-affinity ligand with drug-like properties for a given drug target for which a high-resolution structure exists. The authors use numerous examples of recently developed drugs to present "best practice" methods in structurebased drug design with both newcomers and practicing researchers in mind. By way of a carefully balanced mix of theoretical background and case studies from medicinal chemistry applications, readers will quickly and efficiently master the basic skills of successful drug design. This book is aimed at new and active medicinal chemists, biochemists, pharmacologists, natural product chemists and those working in drug discovery in the pharmaceutical industry. It is highly recommended as a desk reference to guide students in medicinal and chemical sciences as well as to aid researchers engaged in drug design today.

Biomolecular Simulations in Structure-Based Drug Discovery

Author: Francesco L. Gervasio

Publisher: Wiley-VCH


Category: Medical

Page: 368

View: 311

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.

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