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Journal of Computer-Aided Molecular Design|March 20, 2010
Performance of the IEF-MST solvation continuum model in the SAMPL2 blind test prediction of hydration and tautomerization free energiesIgnacio Soteras, Modesto Orozco, F Javier LuqueJournal of Computer-Aided Molecular Design|May 6, 2004
In silico models for the prediction of dose-dependent human hepatotoxicityAilan Cheng, Steven L DixonJournal of Computer-Aided Molecular Design|May 6, 2004
Protein-ligand binding free energy estimation using molecular mechanics and continuum electrostatics. Application to HIV-1 protease inhibitorsV Zoete, O Michielin, M KarplusJournal of Computer-Aided Molecular Design|April 10, 2004
Thermodynamic conformational analysis and structural stability of the nicotinic analgesic ABT-594M Mora, C Muñoz-Caro, A NiñoJournal of Computer-Aided Molecular Design|April 8, 2004
TOPS-MODE versus DRAGON descriptors to predict permeability coefficients through low-density polyethyleneMaykel Pérez González, Aliuska Morales HelgueraJournal of Computer-Aided Molecular Design|September 16, 2005
Quantitative structure-activity relationship analysis of pyridinone HIV-1 reverse transcriptase inhibitors using the k nearest neighbor method and QSAR-based database miningJose Luis Medina-Franco, Alexander Golbraikh, Scott Oloff, et al.Journal of Computer-Aided Molecular Design|August 3, 2005
Characterization of beta3-adrenergic receptor: determination of pharmacophore and 3D QSAR model for beta3 adrenergic receptor agonismPhilip Prathipati, Anil K SaxenaJournal of Computer-Aided Molecular Design|September 27, 2005
Asp746 to glycine change may have a greater influence than Cys751 to serine change in accounting for ligand selectivity between EGFR and HER-2 at the ATP siteShantaram A Kamath, John K BuolamwiniJournal of Computer-Aided Molecular Design|September 27, 2005
Implementation of smooth continuous camera trajectories for viewing PDB and VRML objectsMilan PahorJournal of Computer-Aided Molecular Design|September 27, 2005
Dynamical aspects of TEM-1 beta-lactamase probed by molecular dynamicsDanilo Roccatano, Gianluca Sbardella, Massimiliano Aschi, et al.Pageof 265