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Journal of Computer-Aided Molecular Design|August 14, 2012
Identification of common inhibitors of wild-type and T315I mutant of BCR-ABL through the parallel structure-based virtual screeningHwangseo Park, Seunghee Hong, Sungwoo HongJournal of Computer-Aided Molecular Design|June 21, 2012
Multi-task learning for pKa predictionGrigorios Skolidis, Katja Hansen, Guido Sanguinetti, et al.Journal of Computer-Aided Molecular Design|March 23, 2010
Tautomers and topomers: challenging the uncertainties of direct physicochemical modelingRichard D CramerJournal of Computer-Aided Molecular Design|March 23, 2010
A computational workflow for the design of irreversible inhibitors of protein kinasesAlberto Del Rio, Miriam Sgobba, Marco Daniele Parenti, et al.Journal of Computer-Aided Molecular Design|March 24, 2010
So you think you understand tautomerism?Roger A SayleJournal of Computer-Aided Molecular Design|February 2, 2010
Docking flexible ligands in proteins with a solvent exposure- and distance-dependent dielectric functionDaniel P Garden, Boris S ZhorovJournal of Computer-Aided Molecular Design|October 17, 2018
Absolute binding free energies for the SAMPL6 cucurbit[8]uril host-guest challenge via the AMOEBA polarizable force fieldMarie L Laury, Zhi Wang, Aaron S Gordon, et al.Journal of Computer-Aided Molecular Design|October 29, 2021
Automated high throughput pKa and distribution coefficient measurements of pharmaceutical compounds for the SAMPL8 blind prediction challengeMatthew N Bahr, Aakankschit Nandkeolyar, John K Kenna, et al.Journal of Computer-Aided Molecular Design|April 15, 2023
Computational insights into ligand-induced G protein and β-arrestin signaling of the dopamine D1 receptorHaoxi Li, Nikhil M Urs, Nicole HorensteinJournal of Computer-Aided Molecular Design|August 18, 2020
ReSCoSS: a flexible quantum chemistry workflow identifying relevant solution conformers of drug-like moleculesAnikó Udvarhelyi, Stephane Rodde, Rainer WilckenPageof 264