De novo ligand design to partially flexible active sites: Application of the ReFlex algorithm to carboxypeptidase A, acetylcholinesterase, and the estrogen receptor

Journal of Chemical Information and Modeling

Volumn 48, Issue 2, 2008, Pages 296-305

  Firth Clark, Stuart ^a   Kirton, Stewart B ^a,b   Willems, Henriëtte M G ^a,c   Williams, Anthony ^a  

^a De Novo Pharmaceuticals Ltd   (United Kingdom)

^b NCE Discovery Ltd   (United Kingdom)

^c GLAXOSMITHKLINE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CHAIN LENGTH; LIGANDS; STATIC ANALYSIS;

CARBOXYPEPTIDASE; ESTROGEN RECEPTOR (ER); REFLEX; SIDE CHAINS;

ENZYMES;

ACETYLCHOLINESTERASE; CARBOXYPEPTIDASE A; ESTROGEN RECEPTOR; LIGAND;

ALGORITHM; ARTICLE; BINDING SITE; CHEMISTRY; DRUG DESIGN; METABOLISM; MOTION; PLIABILITY; PROTEIN CONFORMATION; STRUCTURE ACTIVITY RELATION;

ACETYLCHOLINESTERASE; ALGORITHMS; BINDING SITES; CARBOXYPEPTIDASES A; DRUG DESIGN; LIGANDS; MOTION; PLIABILITY; PROTEIN CONFORMATION; RECEPTORS, ESTROGEN; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 41649095370     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci700282u     Document Type: Article

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