S4MPLE—Sampler for Multiple Protein-Ligand Entities: Methodology and Rigid-Site Docking Benchmarking

S4MPLE—Sampler for Multiple Protein-Ligand Entities: Methodology and Rigid-Site Docking Benchmarking

This paper describes the development of the unified conformational sampling and docking tool called Sampler for Multiple Protein-Ligand Entities (S4MPLE). The main novelty in S4MPLE is the unified dealing with intra- and intermolecular degrees of freedom (DoF). While classically programs are either...

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Bibliographic Details
Main Authors: Laurent Hoffer, Camelia Chira, Gilles Marcou, Alexandre Varnek, Dragos Horvath
Format: Article
Language:English
Published: MDPI AG 2015-05-01
Series:Molecules
Subjects:
genetic algorithms
conformational sampling
docking
interaction fingerprints
force field fitting
Online Access:http://www.mdpi.com/1420-3049/20/5/8997

Internet

http://www.mdpi.com/1420-3049/20/5/8997

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