Overview

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.

Full Product Details

Author:   Walter Filgueira de Azevedo Jr.
Publisher:   Humana Press Inc.
Imprint:   Humana Press Inc.
Edition:   1st ed. 2019
Volume:   2053
Weight:   0.581kg
ISBN:  

9781493997541

ISBN 10:   1493997548
Pages:   286
Publication Date:   27 August 2020
Audience:   Professional and scholarly ,  Professional & Vocational
Format:   Paperback
Publisher's Status:   Active
Availability:   Manufactured on demand  
We will order this item for you from a manufactured on demand supplier.

Table of Contents

1. Building Machine-Learning Scoring Functions for Structure-Based Prediction of Intermolecular Binding Affinity             Maciej Wójcikowski, Pawel Siedlecki, and Pedro J. Ballester   2. Integrating Molecular Docking and Molecular Dynamics Simulations             Lucianna H.S. Santos, Rafaela S. Ferreira, and Ernesto R. Caffarena   3. How Docking Programs Work             Gabriela Bitencourt-Ferreira and Walter Filgueira de Azevedo Jr.   4. SAnDReS: A Computational Tool for Docking             Gabriela Bitencourt-Ferreira and Walter Filgueira de Azevedo Jr.   5. Electrostatic Energy in Protein-Ligand Complexes             Gabriela Bitencourt-Ferreira, Martina Veit-Acosta, and Walter Filgueira de Azevedo Jr.   6. Van der Waals Potential in Protein Complexes             Gabriela Bitencourt-Ferreira, Martina Veit-Acosta, and Walter Filgueira de Azevedo Jr.   7. Hydrogen-Bonds in Protein-Ligand Complexes             Gabriela Bitencourt-Ferreira, Martina Veit-Acosta, and Walter Filgueira de Azevedo Jr.   8. Molecular Dynamics Simulations with NAMD2             Gabriela Bitencourt-Ferreira and Walter Filgueira de Azevedo Jr.   9. Docking with AutoDock4             Gabriela Bitencourt-Ferreira, Val Oliveira Pinto, and Walter Filgueira de Azevedo Jr.   10. Molegro Virtual Docker for Docking             Gabriela Bitencourt-Ferreira and Walter Filgueira de Azevedo Jr.   11. Docking with GemDock             Gabriela Bitencourt-Ferreira and Walter Filgueira de Azevedo Jr.   12. Docking with SwissDock             Gabriela Bitencourt-Ferreira and Walter Filgueira de Azevedo Jr.   13. Molecular Docking Simulations with ArgusLab             Gabriela Bitencourt-Ferreira and Walter Filgueira de Azevedo Jr.   14. Web Services for Molecular Docking Simulations             Nelson J.F. da Silveira, Felipe Siconha S. Pereira, Thiago C. Elias, and Tiago Henrique   15. Homology Modeling of Protein Targets with MODELLER             Gabriela Bitencourt-Ferreira and Walter Filgueira de Azevedo Jr.   16. Machine Learning to Predict Binding Affinity             Gabriela Bitencourt-Ferreira and Walter Filgueira de Azevedo Jr.   17. Exploring the Scoring Function Space             Gabriela Bitencourt-Ferreira and Walter Filgueira de Azevedo Jr.

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