AIScore - Chemically diverse empirical scoring function employing quantum chemical binding energies of hydrogen-bonded complexes

Journal of Chemical Information and Modeling

Volumn 48, Issue 7, 2008, Pages 1492-1510

  Raub, Stephan ^a   Steffen, Andreas ^b   Kämper, Andreas ^b,c   Marian, Christel M ^a  

^a HEINRICH HEINE UNIVERSITY   (Germany)

^b MAX PLANCK INSTITUTE FOR INFORMATICS   (Germany)

^c UNIVERSITY OF TÜBINGEN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CALCULATIONS; COMPLEXATION; CORRELATION METHODS; HYDROPHOBICITY; LIGANDS; MOLECULES; QUANTUM CHEMISTRY;

AB INITIO CALCULATIONS; BINDING FREE ENERGY; BOUND WATER MOLECULES; HYDROGEN-BONDED COMPLEXES; HYDROPHOBIC INTERACTIONS; PEARSON CORRELATION COEFFICIENTS; PROTEIN-LIGAND COMPLEXES; RESONANCE-ASSISTED HYDROGEN BONDS;

HYDROGEN BONDS;

EID: 49449105293     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci7004669     Document Type: Article

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