In silico drug discovery and design : theory, methods, challenges, and applications / edited by Claudio N. Cavasotto.

Format:

Book

Contributor:

Cavasotto, Claudio N., editor.

Rosengarten Family Fund.

Language:

English

Subjects (All):

Drugs--Design--Methodology.

Drugs.

Drug development--Methodology.

Drug development.

Drug Discovery--methods.

Models, Molecular.

Small Molecule Libraries--chemistry.

Methodology.

Drugs--Design.

Medical Subjects:

Drug Discovery--methods.

Models, Molecular.

Small Molecule Libraries--chemistry.

Physical Description:

xv, 526 pages : illustrations (some color) ; 24 cm

Place of Publication:

Boca Raton : CRC Press, Taylor & Francis Group, [2016]

Contents:

The physical basis of ligand binding

Force-field representation of biomolecular systems

Library design, chemical space and drug likeness

Ligand-based drug discovery and design

Pharmacophore modeling and pharmacophore-based virtual screening

Protein-ligand docking : from basic principles to advanced applications

Protein-ligand docking : virtual screening and applications to drug discovery

Protein structure modeling in drug design

Implicit solvation methods in the study of ligand-protein interactions

Towards complete cellular pocketomes and predictive polypharmacology

MM-GB/SA rescoring of docking poses : tricks of the trade

Free energy calculations of ligand-protein binding

Molecular mechanics/coarse-grained simulations as a structural prediction tool for GPCRs/ligand complexes

Fragment-based methods in drug design

Role of water molecules and hydration properties in modeling ligand-protein interaction and drug design

How protein flexibility can influence docking/scoring simulations

In silico approaches assisting the rational design of low molecular weight protein-protein interaction modulators

Incorporating binding kinetics in drug design.

Notes:

Includes bibliographical references and index.

Local Notes:

Acquired for the Penn Libraries with assistance from the Rosengarten Family Fund.

ISBN:

9781482217834

148221783X

OCLC:

904081240

Publisher Number:

99966733155