Evaluation of Generalized Born Models for Large Scale Affinity Prediction of Cyclodextrin Host-Guest Complexes.

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Zhang H, Yin C, Yan H, van der Spoel D

J Chem Inf Model 56 (10) 2080-2092 [2016-10-24; online 2016-10-04]

Binding affinity prediction with implicit solvent models remains a challenge in virtual screening for drug discovery. In order to assess the predictive power of implicit solvent models in docking techniques with Amber scoring, three generalized Born models (GB

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PubMed 27626790

DOI 10.1021/acs.jcim.6b00418

Crossref 10.1021/acs.jcim.6b00418