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Journal of Computer-Aided Molecular Design|May 7, 2002
One site fits both: a model for the ternary complex of folate + NADPH in R67 dihydrofolate reductase, a D2 symmetric enzymeE E Howell, U Shukla, S N Hicks, et al.Journal of Computer-Aided Molecular Design|March 29, 2002
Functional group placement in protein binding sites: a comparison of GRID and MCSSR Bitetti-Putzer, D Joseph-McCarthy, J M Hogle, et al.Journal of Computer-Aided Molecular Design|November 6, 2009
Cardio-vascular safety beyond hERG: in silico modelling of a guinea pig right atrium assayLuca A Fenu, Ard Teisman, Stefan S De Buck, et al.Journal of Computer-Aided Molecular Design|November 6, 2009
Comparative virtual screening and novelty detection for NMDA-GlycineB antagonistsBjoern A Krueger, Tanja Weil, Gisbert SchneiderJournal of Computer-Aided Molecular Design|December 6, 2005
Molecular shape and electrostatics in the encoding of relevant chemical informationAnthony Nicholls, J Andrew GrantJournal of Computer-Aided Molecular Design|April 17, 2019
Discovery of new multifunctional selective acetylcholinesterase inhibitors: structure-based virtual screening and biological evaluationCheng-Shi Jiang, Yong-Xi Ge, Zhi-Qiang Cheng, et al.Journal of Computer-Aided Molecular Design|October 17, 2018
SAMPL6 challenge results from predictions based on a general Gaussian process modelCaitlin C Bannan, David L Mobley, A Geoffrey SkillmanJournal of Computer-Aided Molecular Design|October 3, 2018
An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challengeSamarjeet Prasad, Jing Huang, Qiao Zeng, et al.Journal of Computer-Aided Molecular Design|August 22, 2018
Protein-small molecule docking with receptor flexibility in iMOLSDOCKD Sam Paul, N GauthamJournal of Computer-Aided Molecular Design|May 31, 2018
Prediction of partition and distribution coefficients in various solvent pairs with COSMO-RSSofja Tshepelevitsh, Kertu Hernits, Ivo LeitoPageof 265