Novel scoring functions comprising QXP, SASA, and protein side-chain entropy terms

Journal of Chemical Information and Computer Sciences

Volumn 44, Issue 3, 2004, Pages 882-893

  Giordanetto, Fabrizio ^a,b   Cotesta, Simona ^a,c   Catana, Cornel ^a   Trosset, Jean Yves ^a   Vulpetti, Anna ^a   Stouten, Pieter F W ^a   Kroemer, Romano T ^a  

^a PFIZER INC   (United States)

^b ASTRAZENECA R AND D   (Sweden)

^c F HOFFMANN LA ROCHE LTD   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; COMPUTER AIDED DESIGN; CRYSTAL STRUCTURE; ENTROPY; ERROR ANALYSIS; FREE ENERGY; INTEGRATION; KNOWLEDGE BASED SYSTEMS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; OPTIMIZATION; PERTURBATION TECHNIQUES; PROBLEM SOLVING; THERMODYNAMICS;

BINDING AFFINITIES; FREE ENERGY PERTURBATION (FEP); NOVEL SCORING FUNCTIONS; THERMODYNAMIC INTEGRATION (TI);

PROTEINS;

PROTEIN;

ALGORITHM; ARTICLE; CHEMISTRY; PROTEIN CONFORMATION; THERMODYNAMICS;

ALGORITHMS; PROTEIN CONFORMATION; PROTEINS; THERMODYNAMICS;

EID: 2942704292     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci0499626     Document Type: Article

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