(PDF) Docking Screens for Drug Discovery by Walter Filgueira de Azevedo Jr.
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ISBN-10: 1493997513 ISBN-13: 9781493997510
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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.
