The SAMPL3 blind prediction challenge: Transfer energy overview

Journal of Computer-Aided Molecular Design

Volumn 26, Issue 5, 2012, Pages 489-496

  Geballe, Matthew T ^a   Guthrie, J Peter ^b  

^a OpenEye Scientific Software Inc   (United States)

^b UNIVERSITY OF WESTERN ONTARIO   (Canada)

Author keywords

Blind prediction; Solvation; Transfer energy; Validation

Indexed keywords

FORECASTING; FREE ENERGY; ITERATIVE METHODS; MOLECULES;

'CURRENT; AQUEOUS ENVIRONMENT; BLIND PREDICTIONS; CHLORINATED COMPOUNDS; DIBENZO-P-DIOXINS; ENERGY OF SOLVATION; SMALL MOLECULES; TRANSFER ENERGY; VALIDATION;

SOLVATION;

2,3,7,8 TETRACHLORODIBENZO PARA DIOXIN; BIPHENYL; CHLORINE; ETHANE; HEXACHLOROETHANE; PENTACHLOROETHANE;

BOOTSTRAPPING; CHLORINATION; COMPUTER AIDED DESIGN; COMPUTER PROGRAM; CONFERENCE PAPER; ENERGY TRANSFER; MOLECULAR DYNAMICS; MOLECULAR MODEL; PREDICTION; PRIORITY JOURNAL; SOLUBILITY; SOLVATION; ULTRACENTRIFUGATION; VALIDATION PROCESS; VAPOR PRESSURE;

EID: 84863089714     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-012-9568-8     Document Type: Conference Paper

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