Assessment of docking poses: Interactions-based accuracy classification (IBAC) versus crystal structure deviations

Journal of Chemical Information and Computer Sciences

Volumn 44, Issue 3, 2004, Pages 871-881

  Kroemer, Romano T ^a   Vulpetti, Anna ^a   McDonald, Joseph J ^a   Rohrer, Douglas C ^a   Trosset, Jean Yves ^a   Giordanetto, Fabrizio ^a,b,f   Cotesta, Simona ^a,c   McMartin, Colin ^d   Kihlén, Mats ^e   Stouten, Pieter F W ^a  

^a PFIZER INC   (United States)

^b QUEEN MARY UNIVERSITY OF LONDON   (United Kingdom)

^c Thistlesoft   (United States)

^d F HOFFMANN LA ROCHE LTD   (Switzerland)

^e BIOVITRUM AB   (Sweden)

^f ASTRAZENECA R AND D   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING SITES; DOCKING ACCURACY; DOCKING POSES; LIGANDS;

COMPUTER PROGRAMMING; CONFORMATIONS; DEGREES OF FREEDOM (MECHANICS); ELECTROSTATICS; MACROMOLECULES; PROTEINS;

CRYSTAL STRUCTURE;

ARTICLE; CHEMICAL STRUCTURE; METHODOLOGY; X RAY CRYSTALLOGRAPHY;

CRYSTALLOGRAPHY, X-RAY; MODELS, MOLECULAR; MOLECULAR STRUCTURE;

EID: 2942706223     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci049970m     Document Type: Article

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