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Journal of Computer-Aided Molecular Design|August 8, 2018
SAMPL6: calculation of macroscopic pKa values from ab initio quantum mechanical free energiesEdithe Selwa, Ian M Kenney, Oliver Beckstein, et al.Journal of Computer-Aided Molecular Design|August 8, 2018
Shape similarity guided pose prediction: lessons from D3R Grand Challenge 3Ashutosh Kumar, Kam Y J ZhangJournal of Computer-Aided Molecular Design|September 16, 2016
In search of novel ligands using a structure-based approach: a case study on the adenosine A2A receptorEelke B Lenselink, Thijs Beuming, Corine van Veen, et al.Journal of Computer-Aided Molecular Design|September 8, 2016
Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T)Octav Caldararu, Martin A Olsson, Christoph Riplinger, et al.Journal of Computer-Aided Molecular Design|August 31, 2016
Optimal strategies for virtual screening of induced-fit and flexible target in the 2015 D3R Grand ChallengeZhaofeng Ye, Matthew P Baumgartner, Bentley M Wingert, et al.Journal of Computer-Aided Molecular Design|September 18, 2016
DockBench as docking selector tool: the lesson learned from D3R Grand Challenge 2015Veronica Salmaso, Mattia Sturlese, Alberto Cuzzolin, et al.Journal of Computer-Aided Molecular Design|September 19, 2016
Predicting drug-induced liver injury in human with Naïve Bayes classifier approachHui Zhang, Lan Ding, Yi Zou, et al.Journal of Computer-Aided Molecular Design|September 3, 2016
Prediction of cyclohexane-water distribution coefficient for SAMPL5 drug-like compounds with the QMPFF3 and ARROW polarizable force fieldsGanesh Kamath, Igor Kurnikov, Boris Fain, et al.Journal of Computer-Aided Molecular Design|September 24, 2016
Overview of the SAMPL5 host-guest challenge: Are we doing better?Jian Yin, Niel M Henriksen, David R Slochower, et al.Journal of Computer-Aided Molecular Design|June 3, 2017
A critical assessment of finite element modeling approach for protein dynamicsGiseok Yun, Jaehoon Kim, Do-Nyun KimPageof 265