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Journal of Computer-Aided Molecular Design|September 3, 2016
SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational samplingTyler Luchko, Nikolay Blinov, Garrett C Limon, et al.Journal of Computer-Aided Molecular Design|July 9, 2017
Predictive cartography of metal binders using generative topographic mappingIgor I Baskin, Vitaly P Solov'ev, Alexander A Bagatur'yants, et al.Journal of Computer-Aided Molecular Design|August 31, 2016
Resolving the problem of trapped water in binding cavities: prediction of host-guest binding free energies in the SAMPL5 challenge by funnel metadynamicsSoumendranath Bhakat, Pär SöderhjelmJournal of Computer-Aided Molecular Design|May 31, 2018
Molecular insight on the non-covalent interactions between carbapenems and L,D-transpeptidase 2 from Mycobacterium tuberculosis: ONIOM studyThandokuhle Ntombela, Zeynab Fakhar, Collins U Ibeji, et al.Journal of Computer-Aided Molecular Design|May 27, 2009
Machine learning of chemical reactivity from databases of organic reactionsGonçalo V S M Carrera, Sunil Gupta, João Aires-de-SousaJournal of Computer-Aided Molecular Design|February 26, 2009
Identification of novel target sites and an inhibitor of the dengue virus E proteinRagothaman Yennamalli, Naidu Subbarao, Thorsten Kampmann, et al.Journal of Computer-Aided Molecular Design|February 26, 2009
QSAR application for the prediction of compound permeability with in silico descriptors in practical useKazuya Nakao, Masaaki Fujikawa, Ryo Shimizu, et al.Journal of Computer-Aided Molecular Design|October 22, 2008
ProSeg: a database of local structures of protein segmentsYoshito Sawada, Shinya HondaJournal of Computer-Aided Molecular Design|January 22, 2009
Interactions between cycloguanil derivatives and wild type and resistance-associated mutant Plasmodium falciparum dihydrofolate reductasesPhornphimon Maitarad, Sumalee Kamchonwongpaisan, Jarunee Vanichtanankul, et al.Journal of Computer-Aided Molecular Design|October 8, 2008
Glycogen synthase kinase-3 inhibition by 3-anilino-4-phenylmaleimides: insights from 3D-QSAR and dockingSivaprakasam Prasanna, Pankaj R Daga, Aihua Xie, et al.Pageof 263