An integrated suite of modeling tools that empower scientists in structure- and property-based drug design

Journal of Computer-Aided Molecular Design

Volumn 29, Issue 6, 2015, Pages 511-523

  Feng, Jianwen A ^a   Aliagas, Ignacio ^a   Bergeron, Philippe ^a   Blaney, Jeff M ^a   Bradley, Erin K ^b   Koehler, Michael F T ^a   Lee, Man Ling ^a   Ortwine, Daniel F ^a   Tsui, Vickie ^a   Wu, Johnny ^a   Gobbi, Alberto ^a  

^a GENENTECH INC   (United States)

^b Corvus Pharmaceuticals Inc ^*  (United States)

Author keywords

CDK8 kinase; De novo design; Desktop modeling applications; Molecular property calculations; Property based drug design; Small molecule conformational analysis; Software integration; Structure based drug design; TYK2 kinase

Indexed keywords

APPLICATION PROGRAMS; COMPUTER AIDED SOFTWARE ENGINEERING; CONFORMATIONS; CRYSTAL STRUCTURE; DESIGN; ENZYMES; PHARMACODYNAMICS; SEARCH ENGINES; SYNTHESIS (CHEMICAL);

CDK8 KINASE; CONFORMATIONAL ANALYSIS; DE NOVO DESIGN; DESKTOP MODELING APPLICATION; DRUG DESIGN; MODEL APPLICATION; MOLECULAR PROPERTIES; MOLECULAR PROPERTY CALCULATION; PROPERTY-BASED; PROPERTY-BASED DRUG DESIGN; SMALL MOLECULE CONFORMATIONAL ANALYSE; SMALL MOLECULES; SOFTWARE INTEGRATION; STRUCTURE BASED DRUG DESIGNS; TYK2 KINASE;

MOLECULES;

ARTICLE; COMPUTER MODEL; CRYSTAL STRUCTURE; DRUG CONFORMATION; DRUG DESIGN; DRUG METABOLISM; MOLECULAR DOCKING; MOLECULAR INTERACTION; PHARMACOPHORE; PRIORITY JOURNAL; PROPERTY BASED DRUG DESIGN; PROSPECTIVE STUDY; RETROSPECTIVE STUDY; STRUCTURE BASED DRUG DESIGN; ANTAGONISTS AND INHIBITORS; CHEMISTRY; COMPUTER AIDED DESIGN; CONFORMATION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SOFTWARE;

PROTEIN KINASE TYK2; TYK2 PROTEIN, HUMAN;

COMPUTER-AIDED DESIGN; DRUG DESIGN; MOLECULAR CONFORMATION; MOLECULAR DOCKING SIMULATION; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SOFTWARE; TYK2 KINASE;

EID: 84930871152     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-015-9845-4     Document Type: Article

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