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

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

Affiliated researcher

PubMed 27626790

DOI 10.1021/acs.jcim.6b00418

Crossref 10.1021/acs.jcim.6b00418