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Journal of Computer-Aided Molecular Design|August 25, 2016
The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK a, and cyclohexane-water log DNicolas Tielker, Daniel Tomazic, Jochen Heil, et al.Journal of Computer-Aided Molecular Design|August 31, 2016
Predicting water-to-cyclohexane partitioning of the SAMPL5 molecules using dielectric balancing of force fieldsS Shanaka Paranahewage, Cassidy S Gierhart, Christopher J FennellJournal of Computer-Aided Molecular Design|September 3, 2016
Calculation of distribution coefficients in the SAMPL5 challenge from atomic solvation parameters and surface areasDiogo Santos-Martins, Pedro Alexandrino Fernandes, Maria João RamosJournal of Computer-Aided Molecular Design|August 28, 2016
mRAISE: an alternative algorithmic approach to ligand-based virtual screeningMathias M von Behren, Stefan Bietz, Eva Nittinger, et al.Journal of Computer-Aided Molecular Design|August 28, 2016
Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulationsMajda Misini Ignjatović, Octav Caldararu, Geng Dong, et al.Journal of Computer-Aided Molecular Design|May 28, 2017
DFT-based prediction of reactivity of short-chain alcohol dehydrogenaseI Stawoska, A Dudzik, M Wasylewski, et al.Journal of Computer-Aided Molecular Design|September 18, 2016
The SAMPL5 host-guest challenge: computing binding free energies and enthalpies from explicit solvent simulations by the attach-pull-release (APR) methodJian Yin, Niel M Henriksen, David R Slochower, et al.Journal of Computer-Aided Molecular Design|September 23, 2016
Predicting bioactive conformations and binding modes of macrocyclesAndrew Anighoro, Antonio de la Vega de León, Jürgen BajorathJournal of Computer-Aided Molecular Design|November 25, 2005
Validated ligand mapping of ACE active siteDaniel J Kuster, Garland R MarshallJournal of Computer-Aided Molecular Design|March 11, 2010
3D-Pharmacophore mapping of thymidine-based inhibitors of TMPK as potential antituberculosis agentsCarolina Horta Andrade, Kerly F M Pasqualoto, Elizabeth I Ferreira, et al.Pageof 265