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Journal of Computer-Aided Molecular Design|December 30, 2011
Testing the semi-explicit assembly solvation model in the SAMPL3 community blind testCharles W Kehoe, Christopher J Fennell, Ken A DillJournal of Computer-Aided Molecular Design|January 17, 2012
The good, the bad and the twisted: a survey of ligand geometry in protein crystal structuresJohn Liebeschuetz, Jana Hennemann, Tjelvar Olsson, et al.Journal of Computer-Aided Molecular Design|March 8, 2012
A reverse combination of structure-based and ligand-based strategies for virtual screeningAlvaro Cortés-Cabrera, Federico Gago, Antonio MorrealeJournal of Computer-Aided Molecular Design|September 20, 2008
Structural pairwise comparisons of HLM stability of phenyl derivatives: Introduction of the Pfizer metabolism index (PMI) and metabolism-lipophilicity efficiency (MLE)Mark L Lewis, Lourdes Cucurull-SanchezJournal of Computer-Aided Molecular Design|August 22, 2008
Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) of thiazolone derivatives as hepatitis C virus NS5B polymerase allosteric inhibitorsBeilei Lei, Juan Du, Shuyan Li, et al.Journal of Computer-Aided Molecular Design|June 2, 2019
Unravelling the covalent binding of zampanolide and taccalonolide AJ to a minimalist representation of a human microtubulePedro A Sánchez-Murcia, Alberto Mills, Álvaro Cortés-Cabrera, et al.Journal of Computer-Aided Molecular Design|October 11, 2019
Macrocycle modeling in ICM: benchmarking and evaluation in D3R Grand Challenge 4Polo C-H Lam, Ruben Abagyan, Maxim TotrovJournal of Computer-Aided Molecular Design|May 4, 2022
Is there a common allosteric binding site for G-protein coupled receptors?Faisal Malik, Zhijun LiJournal of Computer-Aided Molecular Design|March 19, 2022
Evolution of Support Vector Machine and Regression Modeling in Chemoinformatics and Drug DiscoveryRaquel Rodríguez-Pérez, Jürgen BajorathJournal of Computer-Aided Molecular Design|March 22, 2022
Affinity prediction using deep learning based on SMILES input for D3R grand challenge 4Sangrak Lim, Yong Oh Lee, Juyong Yoon, et al.Pageof 264