Docking Screens for Drug Discovery

Walter Filgueira de Azevedo Jr. (Herausgeber)

Buch | Softcover

286 Seiten

2020 | 2019 ed.
Humana Press Inc. (Verlag)
978-1-4939-9754-1 (ISBN)

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This book focuses on recent developments in docking simulations for target proteins with chapters on specific techniques or applications for docking simulations, including the major docking programs. Additionally, the volume explores the scoring functions developed for the analysis of docking results and to predict ligand-binding affinity as well as the importance of docking simulations for the initial stages of drug discovery. Written for the highly successful Methods in Molecular Biology series, this collection presents the kind of detail and key implementation advice to ensure successful results.
Authoritative and practical, Docking Screens for Drug Discovery aims to serve those interested in molecular docking simulation and also in the application of these methodologies for drug discovery.

Building Machine-Learning Scoring Functions for Structure-Based Prediction of Intermolecular Binding Affinity.- Integrating Molecular Docking and Molecular Dynamics Simulations.- How Docking Programs Work.- SAnDReS: A Computational Tool for Docking.- Electrostatic Energy in Protein-Ligand Complexes.- Van der Waals Potential in Protein Complexes.- Hydrogen-Bonds in Protein-Ligand Complexes.- Molecular Dynamics Simulations with NAMD2.- Docking with AutoDock4.- Molegro Virtual Docker for Docking.- Docking with GemDock.- Docking with SwissDock.- Molecular Docking Simulations with ArgusLab.- Web Services for Molecular Docking Simulations.- Homology Modeling of Protein Targets with MODELLER.- Machine Learning to Predict Binding Affinity.- Exploring the Scoring Function Space.

Erscheinungsdatum	29.08.2020
Reihe/Serie	Methods in Molecular Biology ; 2053
Zusatzinfo	10 Illustrations, color; 153 Illustrations, black and white; XVII, 286 p. 163 illus., 10 illus. in color.
Verlagsort	Totowa, NJ
Sprache	englisch
Maße	178 x 254 mm
Themenwelt	Informatik ► Weitere Themen ► Bioinformatik
	Medizin / Pharmazie ► Medizinische Fachgebiete ► Pharmakologie / Pharmakotherapie
	Medizin / Pharmazie ► Pharmazie
	Naturwissenschaften ► Biologie ► Biochemie
Schlagworte	Computational approaches • drug discovery • Ligand-binding affinity • molecular docking simulation • Protein-ligand docking simulations • Scoring functions • Target proteins
ISBN-10	1-4939-9754-8 / 1493997548
ISBN-13	978-1-4939-9754-1 / 9781493997541
Zustand	Neuware