Computer-Aided Drug Discovery / edited by Wei Zhang.

Format:

Book

Contributor:

Zhang, Wei, editor.

SpringerLink (Online service)

Series:

Methods in pharmacology and toxicology 1557-2153

Methods in Pharmacology and Toxicology, 1557-2153

Language:

English

Subjects (All):

Medicine.

Pharmacology.

Physical Description:

1 online resource (XI, 305 pages) : 59 illustrations, 47 illustrations in color.

Contained In:

Springer eBooks

Place of Publication:

New York, NY : Springer New York : Imprint: Humana Press, 2016.

System Details:

text file PDF

Summary:

This detailed volume examines computer-aided drug discovery (CADD), a crucial component of modern drug discovery programs that is widely utilized to identity and optimize bioactive compounds for the development of new drugs. With a focus on the methods that are commonly used in the early stage of drug discovery, chapters explore computer simulation, structure prediction, conformational sampling, binding site mapping, docking and scoring, in silico screening, and fragment-based drug design. In addition to the state-of-the-art theoretical concept, this book also includes step-by-step, readily reproducible computational protocols as well as examples of various CADD strategies. The limitations and potential pitfalls of different computational methods are discussed by experts, and tips and advice for their applications are suggested. Practical and thorough, Computer-Aided Drug Discovery serves as an ideal addition to the Methods in Pharmacology and Toxicology series, guiding researchers toward their lab's goals with this exciting and versatile technology.

Contents:

Molecular Dynamics Simulations and Computer-Aided Drug Discovery

A Review of Evolutionary Algorithms for Computing Functional Conformations of Protein Molecules

Incorporating Receptor Flexibility into Structure-Based Drug Discovery

Understanding Water and Its Many Roles in Biological Structure: Ways to Exploit a Resource for Drug Discovery

CAVITY: Mapping the Druggable Binding Site

Methods for Detecting Protein Binding Interfaces

MDock: An Ensemble Docking Suite for Molecular Docking, Scoring, and In Silico Screening

Pharmacophore Modeling: Methods and Applications

Computational Fragment-Based Drug Design

Applications of the Fragment Molecular Orbital Method to Drug Research

Recent Advances in the Open Access Cheminformatics Toolkits, Software Tools, Workflow Environments, and Databases.

Other Format:

Printed edition:

ISBN:

9781493935215

Access Restriction:

Restricted for use by site license.