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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.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.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.Biofizika|September 1, 1984
[Iodine-containing hormones--dipole modifiers of phospholipid membranes]M V Tsybul'skaia, Iu N Antonenko, A E Tropsha, et al.Nature Communications|June 6, 2017
Universal fragment descriptors for predicting properties of inorganic crystalsOlexandr Isayev, Corey Oses, Cormac Toher, et al.Computational Systems Bioinformatics. Computational Systems Bioinformatics Conference|March 21, 2007
Distance-based identification of structure motifs in proteins using constrained frequent subgraph miningJun Huan, Deepak Bandyopadhyay, Jan Prins, et al.Journal of Medicinal Chemistry|June 14, 2002
Quantitative structure-activity relationship analysis of functionalized amino acid anticonvulsant agents using k nearest neighbor and simulated annealing PLS methodsMin Shen, Arnaud LeTiran, Yunde Xiao, et al.Pageof 33,890