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Journal of Computer-Aided Molecular Design|October 8, 2017
Workflows and performances in the ranking prediction of 2016 D3R Grand Challenge 2: lessons learned from a collaborative effortYing-Duo Gao, Yuan Hu, Alejandro Crespo, et al.Journal of Computer-Aided Molecular Design|October 7, 2017
Binding pose and affinity prediction in the 2016 D3R Grand Challenge 2 using the Wilma-SIE methodHervé Hogues, Traian Sulea, Francis Gaudreault, et al.Journal of Computer-Aided Molecular Design|September 3, 2017
TMDIM: an improved algorithm for the structure prediction of transmembrane domains of bitopic dimersHan Cao, Marcus C K Ng, Siti Azma Jusoh, et al.Journal of Computer-Aided Molecular Design|September 3, 2017
Blinded evaluation of farnesoid X receptor (FXR) ligands binding using molecular docking and free energy calculationsEdithe Selwa, Eddy Elisée, Agustin Zavala, et al.Journal of Computer-Aided Molecular Design|September 16, 2017
Predicting the affinity of Farnesoid X Receptor ligands through a hierarchical ranking protocol: a D3R Grand Challenge 2 case studyManon Réau, Florent Langenfeld, Jean-François Zagury, et al.Journal of Computer-Aided Molecular Design|September 6, 2017
Co-operative intra-protein structural response due to protein-protein complexation revealed through thermodynamic quantification: study of MDM2-p53 bindingSudipta Samanta, Sanchita MukherjeeJournal of Computer-Aided Molecular Design|September 10, 2017
Ligand-biased ensemble receptor docking (LigBEnD): a hybrid ligand/receptor structure-based approachPolo C-H Lam, Ruben Abagyan, Maxim TotrovJournal of Computer-Aided Molecular Design|September 11, 2017
Binding free energy predictions of farnesoid X receptor (FXR) agonists using a linear interaction energy (LIE) approach with reliability estimation: application to the D3R Grand Challenge 2Eko Aditya Rifai, Marc van Dijk, Nico P E Vermeulen, et al.Journal of Computer-Aided Molecular Design|March 5, 2016
Confidence limits, error bars and method comparison in molecular modeling. Part 2: comparing methodsA NichollsJournal of Computer-Aided Molecular Design|November 18, 2015
Dynamics and structural determinants of ligand recognition of the 5-HT6 receptorMárton Vass, Balázs Jójárt, Ferenc Bogár, et al.Pageof 265