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Chemical Biology & Drug Design|April 25, 2006
A QSAR model of HERG binding using a large, diverse, and internally consistent training setMark Seierstad, Dimitris K AgrafiotisJournal of Chemical Information and Computer Sciences|March 26, 2003
A geodesic framework for analyzing molecular similaritiesDimitris K Agrafiotis, Huafeng XuJournal of Chemical Information and Modeling|November 19, 2009
Conformational sampling with stochastic proximity embedding and self-organizing superimposition: establishing reasonable parameters for their practical useGary Tresadern, Dimitris K AgrafiotisJournal of Chemical Information and Computer Sciences|November 25, 2003
Nearest neighbor search in general metric spaces using a tree data structure with a simple heuristicHuafeng Xu, Dimitris K AgrafiotisProceedings of the National Academy of Sciences of the United States of America|November 22, 2002
A self-organizing principle for learning nonlinear manifoldsDimitris K Agrafiotis, Huafeng XuJournal of Computer-Aided Molecular Design|September 19, 2003
Using particle swarms for the development of QSAR models based on K-nearest neighbor and kernel regressionWalter Cedeño, Dimitris K AgrafiotisJournal of Computational Chemistry|November 14, 2007
A self-organizing algorithm for molecular alignment and pharmacophore developmentDeepak Bandyopadhyay, Dimitris K AgrafiotisJournal of Medicinal Chemistry|February 22, 2002
Feature selection for structure-activity correlation using binary particle swarmsDimitris K Agrafiotis, Walter CedeñoJournal of Computational Chemistry|February 15, 2007
Self-organizing superimposition algorithm for conformational samplingFangqiang Zhu, Dimitris K AgrafiotisPageof 8