Pharmacophore fingerprint-based approach to binding site subpocket similarity and its application to bioisostere replacement

Journal of Chemical Information and Modeling

Volumn 52, Issue 8, 2012, Pages 2031-2043

  Wood, David J ^a,c   Vlieg, Jacob De ^a,b,d   Wagener, Markus ^b,e   Ritschel, Tina ^a  

^a RADBOUD UNIVERSITY MEDICAL CENTER   (Netherlands)

^b MSD   (Netherlands)

^c ASTRAZENECA   (United Kingdom)

^d NETHERLANDS ESCIENCE CENTER   (Netherlands)

^e GRÜNENTHAL GMBH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL STRUCTURE; ENZYMES; PHARMACODYNAMICS;

COMPUTATIONAL RESOURCES; INTERMOLECULAR INTERACTIONS; ITS APPLICATIONS; LOCAL BINDING SITES; OPTIMAL BALANCE; PHARMACOPHORES; PROTEIN DATA BANK; PROTEIN STRUCTURES;

BINDING SITES;

AZETIDINE DERIVATIVE; BENZYLAMINE DERIVATIVE; IMIDAZOLE DERIVATIVE; MELAGATRAN; MITOGEN ACTIVATED PROTEIN KINASE P38; PROTEIN KINASE INHIBITOR; THROMBIN;

ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; DRUG ANTAGONISM; DRUG DESIGN; METABOLISM; PROTEIN CONFORMATION; PROTEIN DATABASE;

AZETIDINES; BENZYLAMINES; BINDING SITES; DATABASES, PROTEIN; DRUG DESIGN; IMIDAZOLES; MODELS, MOLECULAR; P38 MITOGEN-ACTIVATED PROTEIN KINASES; PROTEIN CONFORMATION; PROTEIN KINASE INHIBITORS; THROMBIN;

EID: 84865503111     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci3000776     Document Type: Article

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