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Journal of Computer-Aided Molecular Design|October 9, 2016
Predicting binding poses and affinities for protein - ligand complexes in the 2015 D3R Grand Challenge using a physical model with a statistical parameter estimationSergei Grudinin, Maria Kadukova, Andreas Eisenbarth, et al.Journal of Computer-Aided Molecular Design|February 7, 2008
Improving database enrichment through ensemble dockingShashidhar Rao, Paul C Sanschagrin, Jeremy R Greenwood, et al.Journal of Computer-Aided Molecular Design|January 25, 2008
FTree query construction for virtual screening: a statistical analysisChristof Gerlach, Howard Broughton, Andrea ZalianiJournal of Computer-Aided Molecular Design|January 25, 2008
A ligand's-eye view of protein bindingRobert D ClarkJournal of Computer-Aided Molecular Design|February 15, 2008
Multiple protein structures and multiple ligands: effects on the apparent goodness of virtual screening resultsRobert P Sheridan, Georgia B McGaughey, Wendy D CornellJournal of Computer-Aided Molecular Design|February 20, 2008
Utilizing high throughput screening data for predictive toxicology models: protocols and application to MLSCN assaysRajarshi Guha, Stephan C SchürerJournal of Computer-Aided Molecular Design|March 4, 2014
Computational atomistic blueprinting of novel conducting copolymers using particle swarm optimizationPriyanka Thakral, A K BakhshiJournal of Computer-Aided Molecular Design|March 14, 2014
Fast prediction of hydration free energies for SAMPL4 blind test from a classical density functional theoryJia Fu, Yu Liu, Jianzhong WuJournal of Computer-Aided Molecular Design|January 30, 2017
Combining MOSCED with molecular simulation free energy calculations or electronic structure calculations to develop an efficient tool for solvent formulation and selectionCourtney E Cox, Jeremy R Phifer, Larissa Ferreira da Silva, et al.Journal of Computer-Aided Molecular Design|February 4, 2014
Extensive all-atom Monte Carlo sampling and QM/MM corrections in the SAMPL4 hydration free energy challengeSamuel Genheden, Ana I Cabedo Martinez, Michael P Criddle, et al.Pageof 263