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Nature Chemical Biology|July 20, 2007
Systems chemical biologyTudor I Oprea, Alexander Tropsha, Jean-Loup Faulon, et al.The Annals of Applied Statistics|November 29, 2011
LOCAL KERNEL CANONICAL CORRELATION ANALYSIS WITH APPLICATION TO VIRTUAL DRUG SCREENINGDaniel Samarov, J S Marron, Yufeng Liu, et al.Journal of Medicinal Chemistry|June 27, 2003
Development and validation of k-nearest-neighbor QSPR models of metabolic stability of drug candidatesMin Shen, Yunde Xiao, Alexander Golbraikh, et al.Journal of Chemical Information and Modeling|July 2, 2013
Predicting binding affinity of CSAR ligands using both structure-based and ligand-based approachesDenis Fourches, Eugene Muratov, Feng Ding, et al.Journal of Chemical Information and Modeling|April 12, 2008
Distributed chemical computing using ChemStar: an open source java remote method invocation architecture applied to large scale molecular data from PubChemM Karthikeyan, S Krishnan, Anil Kumar Pandey, et al.Pharmaceutical Research|June 17, 2008
QSAR modeling of the blood-brain barrier permeability for diverse organic compoundsLiying Zhang, Hao Zhu, Tudor I Oprea, et al.Arxiv|March 30, 2026
Binding Free Energies without AlchemyMichael Brocidiacono, Brandon Novy, Rishabh Dey, et al.Biochemistry|December 14, 2005
Experimental validation of the docking orientation of Cdc25 with its Cdk2-CycA protein substrateJungsan Sohn, Jerry M Parks, Gregory Buhrman, et al.Pharmaceutical Research|April 10, 2013
The use of pseudo-equilibrium constant affords improved QSAR models of human plasma protein bindingXiang-Wei Zhu, Alexander Sedykh, Hao Zhu, et al.Nature Communications|June 6, 2017
Universal fragment descriptors for predicting properties of inorganic crystalsOlexandr Isayev, Corey Oses, Cormac Toher, et al.Pageof 26