Prediction of binding poses to FXR using multi-targeted docking combined with molecular dynamics and enhanced sampling
Author:
Funder
Crafoordska Stiftelsen
Publisher
Springer Science and Business Media LLC
Subject
Physical and Theoretical Chemistry,Computer Science Applications,Drug Discovery
Link
http://link.springer.com/article/10.1007/s10822-017-0074-x/fulltext.html
Reference52 articles.
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3. Ding F, Yin S, Dokholyan NV (2010) Rapid flexible docking using a stochastic rotamer library of ligands. J Chem Inf Model 50(9):1623–1632
4. B-Rao C, Subramanian J, Sharma SD (2009) Managing protein flexibility in docking and its applications. Drug Discov Today 14(7):394–400
5. Jiang F, Kim SH (1991) Soft docking: matching of molecular surface cubes. J Mol Biol 219(1):79–102
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