Applying medicinal chemistry transformations and multiparameter optimization to guide the search for high-quality leads and candidates

Journal of Chemical Information and Modeling

Volumn 51, Issue 11, 2011, Pages 2967-2976

  Segall, Matthew ^a   Champness, Ed ^a   Leeding, Chris ^a   Lilien, Ryan ^b   Mettu, Ramgopal ^b   Stevens, Brian ^b  

^a OPTIBRIUM LTD   (United Kingdom)

^b Cadre Research Laboratories   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL ENGINEERING; CHEMISTRY;

DULOXETINE; HIGH QUALITY; IN-SILICO MODELS; MEDICINAL CHEMISTRY; MOST LIKELY; MULTI-PARAMETER OPTIMIZATIONS; SCORING ALGORITHMS; TRANSFORMATION RULES;

MOLECULES;

DULOXETINE; SEROTONIN TRANSPORTER; SEROTONIN UPTAKE INHIBITOR; THIOPHENE DERIVATIVE;

ALGORITHM; ARTICLE; BIOLOGY; CHEMISTRY; COMPUTER PROGRAM; COMPUTER SIMULATION; DRUG DESIGN; DRUG DEVELOPMENT; HUMAN; METABOLISM; METHODOLOGY; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

ALGORITHMS; CHEMISTRY, PHARMACEUTICAL; COMPUTATIONAL BIOLOGY; COMPUTER SIMULATION; DRUG DESIGN; DRUG DISCOVERY; HUMANS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; RESEARCH DESIGN; SEROTONIN PLASMA MEMBRANE TRANSPORT PROTEINS; SEROTONIN UPTAKE INHIBITORS; SOFTWARE; THIOPHENES;

EID: 82355182398     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci2003208     Document Type: Article

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