Interaction model based on local protein substructures generalizes to the entire structural enzyme-ligand space

Journal of Chemical Information and Modeling

Volumn 48, Issue 11, 2008, Pages 2278-2288

  Strömbergsson, Helena ^a   Daniluk, Pawel ^b   Kryshtafovych, Andriy ^c   Fidelis, Krzysztof ^c   Wikberg, Jarl E S ^a   Kleywegt, Gerard J ^a,e   Hvidsten, Torgeir R ^a,d  

^a UPPSALA UNIVERSITY   (Sweden)

^b UNIVERSITY OF WARSAW   (Poland)

^c UNIVERSITY OF CALIFORNIA   (United States)

^d UMEÅ UNIVERSITY   (Sweden)

^e UPPSALA UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; COMPLEXATION; COMPUTATIONAL CHEMISTRY; CRYSTAL STRUCTURE; ENZYMES; PREDICTIVE ANALYTICS; TESTING;

BINDING AFFINITIES; CROSS INTERACTIONS; ENZYME-LIGAND COMPLEX; INTERACTION DATABASE; LOCAL DESCRIPTORS; PROTEIN STRUCTURES; PROTEIN-LIGAND BINDING AFFINITIES; QUANTITATIVE APPROACH;

LIGANDS;

DIHYDROOROTATE DEHYDROGENASE; ENZYME; LIGAND; OXIDOREDUCTASE; POLYAMINE OXIDASE;

ANIMAL; ARTICLE; ARTIFICIAL INTELLIGENCE; CHEMICAL STRUCTURE; CHEMISTRY; CLUSTER ANALYSIS; COMPUTER SIMULATION; DRUG DEVELOPMENT; ENZYMOLOGY; INFORMATION SCIENCE; KINETICS; MAIZE; METABOLISM; PLASMODIUM FALCIPARUM; PROTEIN CONFORMATION; PROTEIN DATABASE;

ANIMALS; ARTIFICIAL INTELLIGENCE; CLUSTER ANALYSIS; COMPUTER SIMULATION; DATABASES, PROTEIN; DRUG DISCOVERY; ENZYMES; INFORMATICS; KINETICS; LIGANDS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; OXIDOREDUCTASES ACTING ON CH-CH GROUP DONORS; OXIDOREDUCTASES ACTING ON CH-NH GROUP DONORS; PLASMODIUM FALCIPARUM; PROTEIN CONFORMATION; ZEA MAYS;

EID: 57549114279     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci800200e     Document Type: Article

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