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Journal of Computer-Aided Molecular Design|September 19, 2017
Convex-PL: a novel knowledge-based potential for protein-ligand interactions deduced from structural databases using convex optimizationMaria Kadukova, Sergei GrudininJournal of Computer-Aided Molecular Design|August 24, 2017
Performance of HADDOCK and a simple contact-based protein-ligand binding affinity predictor in the D3R Grand Challenge 2Zeynep Kurkcuoglu, Panagiotis I Koukos, Nevia Citro, et al.Journal of Computer-Aided Molecular Design|September 9, 2017
CDOCKER and λ-dynamics for prospective prediction in D₃R Grand Challenge 2Xinqiang Ding, Ryan L Hayes, Jonah Z Vilseck, et al.Journal of Computer-Aided Molecular Design|January 17, 2018
Validation of tautomeric and protomeric binding modes by free energy calculations. A case study for the structure based optimization of D-amino acid oxidase inhibitorsZoltán Orgován, György G Ferenczy, Thomas Steinbrecher, et al.Journal of Computer-Aided Molecular Design|February 1, 2018
Enabling the hypothesis-driven prioritization of ligand candidates in big databases: Screenlamp and its application to GPCR inhibitor discovery for invasive species controlSebastian Raschka, Anne M Scott, Nan Liu, et al.Journal of Computer-Aided Molecular Design|January 8, 2018
Discovering new PI3Kα inhibitors with a strategy of combining ligand-based and structure-based virtual screeningMiao Yu, Qiong Gu, Jun XuJournal of Computer-Aided Molecular Design|February 5, 2018
Leaving us with fond memories, smiles, SMILES and, alas, tears: a tribute to David Weininger, 1952-2016Johann Gasteiger, Yvonne Martin, Anthony Nicholls, et al.Journal of Computer-Aided Molecular Design|November 12, 2017
Lessons learned in induced fit docking and metadynamics in the Drug Design Data Resource Grand Challenge 2Matthew P Baumgartner, David A EvansJournal of Computer-Aided Molecular Design|November 12, 2017
Lessons learned from participating in D3R 2016 Grand Challenge 2: compounds targeting the farnesoid X receptorRui Duan, Xianjin Xu, Xiaoqin ZouJournal of Computer-Aided Molecular Design|November 15, 2017
Modern drug design: the implication of using artificial neuronal networks and multiple molecular dynamic simulationsOleksandr Yakovenko, Steven J M JonesPageof 264