The SAMPL4 host-guest blind prediction challenge: An overview

Journal of Computer-Aided Molecular Design

Volumn 28, Issue 4, 2014, Pages 305-317

  Muddana, Hari S ^a   Fenley, Andrew T ^a   Mobley, David L ^b   Gilson, Michael K ^a  

^a UNIVERSITY OF CALIFORNIA SAN DIEGO   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Binding; Blind challenge; Cucurbit 7 uril; Host guest; Octa acid; Prediction; SAMPL4

Indexed keywords

BINDING ENERGY; CONVERGENCE OF NUMERICAL METHODS; FREE ENERGY; MEAN SQUARE ERROR; QUANTUM THEORY; SOLUTIONS;

BINDING; BINDING AFFINITIES; BLIND CHALLENGE; CUCURBIT[7]URIL; HOST/GUEST SYSTEMS; HOST:GUEST; OCTA-ACID; PERFORMANCE; SAMPL4; SIMPLE++;

FORECASTING;

ACID; CARBENE; CUCURBIT[7]URIL; UNCLASSIFIED DRUG; BENZOIC ACID DERIVATIVE; BRIDGED COMPOUND; CAVITAND; CUCURBIT(7)URIL; ETHER DERIVATIVE; IMIDAZOLE DERIVATIVE; LIGAND; PROTEIN; RESORCINOL DERIVATIVE;

ALGORITHM; AQUEOUS SOLUTION; BINDING AFFINITY; COMPUTER PREDICTION; DRUG DESIGN; ENTHALPY; LINEAR REGRESSION ANALYSIS; MEASUREMENT ERROR; PRIORITY JOURNAL; QUANTUM MECHANICS; REVIEW; SAMPLING; SIMULATION; STATISTICAL ANALYSIS; STATISTICAL ASSESSMENT OF MODELING OF PROTEINS AND LIGANDS 4; SUPRAMOLECULAR CHEMISTRY; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER AIDED DESIGN; COMPUTER SIMULATION; THERMODYNAMICS;

BENZOATES; BINDING SITES; BRIDGED COMPOUNDS; COMPUTER SIMULATION; COMPUTER-AIDED DESIGN; DRUG DESIGN; ETHERS, CYCLIC; IMIDAZOLES; LIGANDS; MODELS, MOLECULAR; PROTEINS; RESORCINOLS; THERMODYNAMICS;

EID: 84899970839     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-014-9735-1     Document Type: Review

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