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Combinatorial Chemistry & High Throughput Screening|April 23, 2002
A probabilistic approach to high throughput drug discoveryPaul Labute, Shahul Nilar, Christopher WilliamsMethods in Molecular Biology (Clifton, N.J.)|December 1, 2017
Methods of Exploring Protein-Ligand Interactions to Guide Medicinal Chemistry EffortsPaul LabuteJournal of Chemical Information and Modeling|May 1, 2010
LowModeMD--implicit low-mode velocity filtering applied to conformational search of macrocycles and protein loopsPaul LabuteProteins|September 25, 2008
Protonate3D: assignment of ionization states and hydrogen coordinates to macromolecular structuresPaul LabuteJournal of Chemical Information and Modeling|April 6, 2005
On the perception of molecules from 3D atomic coordinatesPaul LabuteMethods in Molecular Biology (Clifton, N.J.)|May 14, 2004
Derivation and applications of molecular descriptors based on approximate surface areaPaul LabuteJournal of Computational Chemistry|March 1, 2008
The generalized Born/volume integral implicit solvent model: estimation of the free energy of hydration using London dispersion instead of atomic surface areaPaul LabuteJournal of Computer-Aided Molecular Design|September 18, 2012
Extraction and validation of substructure profiles for enriching compound librariesWee Kiang Yeo, Mei Lin Go, Shahul NilarJournal of Chemical Information and Modeling|August 25, 2007
2D depiction of protein-ligand complexesAlex M Clark, Paul LabuteJournal of Medicinal Chemistry|December 20, 2008
Detection and assignment of common scaffolds in project databases of lead moleculesAlex M Clark, Paul LabutePageof 38