Blind prediction of host-guest binding affinities: A new SAMPL3 challenge

Journal of Computer-Aided Molecular Design

Volumn 26, Issue 5, 2012, Pages 475-487

  Muddana, Hari S ^a   Varnado, C Daniel ^b   Bielawski, Christopher W ^b   Urbach, Adam R ^c   Isaacs, Lyle ^d   Geballe, Matthew T ^e   Gilson, Michael K ^a  

^a UNIVERSITY OF CALIFORNIA SAN DIEGO   (United States)

^b UNIVERSITY OF TEXAS AT AUSTIN   (United States)

^c TRINITY UNIVERSITY   (United States)

^d Bldg 142   (United States)

^e OpenEye Scientific Software Inc   (United States)

Author keywords

Binding Blind prediction; Free energy; Host guest; SAMPL3

Indexed keywords

BINDING ENERGY; COMPLEXATION; CONVERGENCE OF NUMERICAL METHODS; FORECASTING; LIGANDS;

BINDING AFFINITIES; BINDING BLIND PREDICTION; BLIND PREDICTIONS; COMPUTATIONAL PREDICTIONS; DRUG DISCOVERY; HOST/GUEST SYSTEMS; HOST:GUEST; LOW MOLECULAR WEIGHT; PROTEIN-LIGAND BINDING AFFINITIES; SAMPL3;

FREE ENERGY;

BINDING AFFINITY; COMPUTER PROGRAM; CONFERENCE PAPER; CRYSTAL STRUCTURE; ENERGY; ENTROPY; ISOTHERMAL TITRATION CALORIMETRY; LIGAND BINDING; MOLECULAR DYNAMICS; OSCILLATION; PREDICTION; PRIORITY JOURNAL; PROTON NUCLEAR MAGNETIC RESONANCE; PROTON TRANSPORT; QUANTUM YIELD; STOICHIOMETRY; SYNTHESIS; TAUTOMER; ULTRAVIOLET SPECTROSCOPY;

EID: 84863090241     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-012-9554-1     Document Type: Conference Paper

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