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Journal of Computer-Aided Molecular Design|August 9, 2011
Improving the accuracy of ultrafast ligand-based screening: incorporating lipophilicity into ElectroShape as an extra dimensionM Stuart Armstrong, Paul W Finn, Garrett M Morris, et al.Journal of Computer-Aided Molecular Design|March 8, 2012
Developing a high-quality scoring function for membrane protein structures based on specific inter-residue interactionsAndrew J Heim, Zhijun LiJournal of Computer-Aided Molecular Design|November 16, 2011
Computational chemistry in pharmaceutical research: at the crossroadsJürgen BajorathJournal of Computer-Aided Molecular Design|May 29, 2012
Multiple ligand docking by Glide: implications for virtual second-site screeningMárton Vass, Ákos Tarcsay, György M KeserűJournal of Computer-Aided Molecular Design|November 15, 2011
Improving molecular docking through eHiTS' tunable scoring functionOrr Ravitz, Zsolt Zsoldos, Aniko SimonJournal of Computer-Aided Molecular Design|June 28, 2017
Two-track virtual screening approach to identify both competitive and allosteric inhibitors of human small C-terminal domain phosphatase 1Hwangseo Park, Hye Seon Lee, Bonsu Ku, et al.Journal of Computer-Aided Molecular Design|August 22, 2018
SAMPL6 host-guest blind predictions using a non equilibrium alchemical approachPiero Procacci, Massimiliano Guarrasi, Guido GuarnieriJournal of Computer-Aided Molecular Design|August 22, 2018
Protein-ligand pose and affinity prediction: Lessons from D3R Grand Challenge 3Panagiotis I Koukos, Li C Xue, Alexandre M J J BonvinJournal of Computer-Aided Molecular Design|July 11, 2018
Conformational ensemble comparison for small molecules in drug discoveryMatthew HabgoodJournal of Computer-Aided Molecular Design|September 19, 2018
SAMPL6 host-guest challenge: binding free energies via a multistep approachYiğitcan Eken, Prajay Patel, Thomas Díaz, et al.Pageof 263