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用于药物发现的对接屏幕-Docking Screens for Drug Discovery

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上传于 2020-03-02 31次下载 5610次围观
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标题(title):Docking Screens for Drug Discovery
用于药物发现的对接屏幕
作者(author):Walter Filgueira de Azevedo Jr.
出版社(publisher):Springer New York;Humana
大小(size):11 MB (11296070 bytes)
格式(extension):pdf
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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.

Table of contents :
Front Matter ....Pages i-xvii
Building Machine-Learning Scoring Functions for Structure-Based Prediction of Intermolecular Binding Affinity (Maciej Wójcikowski, Pawel Siedlecki, Pedro J. Ballester)....Pages 1-12
Integrating Molecular Docking and Molecular Dynamics Simulations (Lucianna H. S. Santos, Rafaela S. Ferreira, Ernesto R. Caffarena)....Pages 13-34
How Docking Programs Work (Gabriela Bitencourt-Ferreira, Walter Filgueira de Azevedo Jr.)....Pages 35-50
SAnDReS: A Computational Tool for Docking (Gabriela Bitencourt-Ferreira, Walter Filgueira de Azevedo Jr.)....Pages 51-65
Electrostatic Energy in Protein–Ligand Complexes (Gabriela Bitencourt-Ferreira, Martina Veit-Acosta, Walter Filgueira de Azevedo Jr.)....Pages 67-77
Van der Waals Potential in Protein Complexes (Gabriela Bitencourt-Ferreira, Martina Veit-Acosta, Walter Filgueira de Azevedo Jr.)....Pages 79-91
Hydrogen Bonds in Protein-Ligand Complexes (Gabriela Bitencourt-Ferreira, Martina Veit-Acosta, Walter Filgueira de Azevedo Jr.)....Pages 93-107
Molecular Dynamics Simulations with NAMD2 (Gabriela Bitencourt-Ferreira, Walter Filgueira de Azevedo Jr.)....Pages 109-124
Docking with AutoDock4 (Gabriela Bitencourt-Ferreira, Val Oliveira Pintro, Walter Filgueira de Azevedo Jr.)....Pages 125-148
Molegro Virtual Docker for Docking (Gabriela Bitencourt-Ferreira, Walter Filgueira de Azevedo Jr.)....Pages 149-167
Docking with GemDock (Gabriela Bitencourt-Ferreira, Walter Filgueira de Azevedo Jr.)....Pages 169-188
Docking with SwissDock (Gabriela Bitencourt-Ferreira, Walter Filgueira de Azevedo Jr.)....Pages 189-202
Molecular Docking Simulations with ArgusLab (Gabriela Bitencourt-Ferreira, Walter Filgueira de Azevedo Jr.)....Pages 203-220
Web Services for Molecular Docking Simulations (Nelson J. F. da Silveira, Felipe Siconha S. Pereira, Thiago C. Elias, Tiago Henrique)....Pages 221-229
Homology Modeling of Protein Targets with MODELLER (Gabriela Bitencourt-Ferreira, Walter Filgueira de Azevedo Jr.)....Pages 231-249
Machine Learning to Predict Binding Affinity (Gabriela Bitencourt-Ferreira, Walter Filgueira de Azevedo Jr.)....Pages 251-273
Exploring the Scoring Function Space (Gabriela Bitencourt-Ferreira, Walter Filgueira de Azevedo Jr.)....Pages 275-281
Back Matter ....Pages 283-286
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