Dynamic Qsar

Towards in silico lead optimization: Scores from ensembles of protein/ligand conformations reliably correlate with biological activity

Veljko M. Popov , W. Atom Yee , and Amy C. Anderson

Proteins: Structure, Function, and Bioinformatics, 66(2), 375-387, 2006. Get Paper

Range and Sensitivity as Descriptors of Molecular Property Spaces in Dynamic QSAR Analyses

Giulio Vistoli, Alessandro Pedretti, Luigi Villa, and Bernard Testa

J. Med. Chem., 48(15), 4947 - 4952, 2005. Get Paper

Multidimensional QSAR: Moving from three- to five-dimensional concepts

Angelo Vedani , and Max Dobler

Quant. Struct.-Act. Relat., 21(4), 382-390, 2002. Get Paper

Averaged electron densities for averaged conformations

Paul G. Mezey

J. Comput. Chem., 19(12), 1337-1344, 1998. Get Paper

Improving the accuracy of protein pKa calculations: Conformational averaging versus the average structure

Herman W.T. van Vlijmen , Michael Schaefer , and Martin Karplus

Proteins, 33, 145-158, 1998. Get Paper

‘Dynamic’ QSAR For Semicarbazide-induced Mortality in Frog Embryos

Ovanes G. Mekenyan, T. Wayne Schultz , Gilman D. Veith, and Virginia Kamenska

J Appl Toxicol., 16(4), 355-363, 1996. Get Paper

Dynamic QSAR: A New Search for Active Conformations and Significant Stereoelectronic Indices

Ovanes G. Mekenyan , Julian M. Ivanov , Gilman D. Veith , and Steven P. Bradbury

QSAR Comb. Sci., 13(3), 302-307, 1994. Get Paper