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Journal of Computer-Aided Molecular Design|September 14, 2012
Systematic assessment of scaffold distances in ChEMBL: prioritization of compound data sets for scaffold hopping analysis in virtual screeningRuifang Li, Jürgen BajorathJournal of Computer-Aided Molecular Design|August 8, 2012
Virtual fragment screening: exploration of MM-PBSA re-scoringSameer Kawatkar, Demetri Moustakas, Matthew Miller, et al.Journal of Computer-Aided Molecular Design|November 6, 2012
Derivatives in discrete mathematics: a novel graph-theoretical invariant for generating new 2/3D molecular descriptors. I. Theory and QSPR applicationYovani Marrero-Ponce, Oscar Martínez Santiago, Yoan Martínez López, et al.Journal of Computer-Aided Molecular Design|October 12, 2012
Composite multi-parameter ranking of real and virtual compounds for design of MC4R agonists: renaissance of the Free-Wilson methodologyIngemar Nilsson, Magnus O PollaJournal of Computer-Aided Molecular Design|October 12, 2012
Call for Papers: GRC, CADD, and statistics, and all thatAnthony NichollsJournal of Computer-Aided Molecular Design|August 11, 2020
SAMPL7 TrimerTrip host-guest binding poses and binding affinities from spherical-coordinates-biased simulationsZhaoxi SunJournal of Computer-Aided Molecular Design|May 23, 2014
Structural and functional analysis of a novel psychrophilic β-mannanase from Glaciozyma antarctica PI12Sepideh Parvizpour, Jafar Razmara, Aizi Nor Mazila Ramli, et al.Journal of Computer-Aided Molecular Design|June 18, 2014
Challenging the gold standard for 3D-QSAR: template CoMFA versus X-ray alignmentBernd Wendt, Richard D CramerJournal of Computer-Aided Molecular Design|June 23, 2014
The IUPAC aqueous and non-aqueous experimental pKa data repositories of organic acids and basesAnthony Michael SlaterJournal of Computer-Aided Molecular Design|June 25, 2014
Structural insight into exosite binding and discovery of novel exosite inhibitors of botulinum neurotoxin serotype A through in silico screeningXin Hu, Patricia M Legler, Noel Southall, et al.Pageof 264