Scaffold hopping through virtual screening using 2D and 3D similarity descriptors: Ranking, voting, and consensus scoring

Journal of Medicinal Chemistry

Volumn 49, Issue 5, 2006, Pages 1536-1548

  Zhang, Qiang ^a   Muegge, Ingo ^a  

^a BOEHRINGER INGELHEIM PHARMACEUTICALS INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

5 BROMO 2 (4 FLUOROPHENYL) 3 (4 METHYLSULFONYLPHENYL)THIOPHENE; BANA 111; BM 14 1248; BM 51 1011; BUTYROLACTONE; BX 745; CARPROFEN; CELECOXIB; COUMESTROL; CYCLIN DEPENDENT KINASE 2; CYCLIN DEPENDENT KINASE 2 INHIBITOR; CYCLOOXYGENASE 2; CYCLOOXYGENASE 2 INHIBITOR; DABIGATRAN; DORAMAPIMOD; ESTROGEN RECEPTOR; ESTROGEN RECEPTOR BLOCKING AGENT; FLAVOPIRIDOL; FLOSULIDE; INDOMETACIN; KENPAULLONE; KYNOSTATIN 272; LIGAND; LY 178550; MITOGEN ACTIVATED PROTEIN KINASE P38; MITOGEN ACTIVATED PROTEIN KINASE P38 INHIBITOR; N (2 CYCLOHEXYLOXY 4 NITROPHENYL)METHANESULFONAMIDE; P 9941; PD 172803; PERAMIVIR; PIPENDOXIFENE; PROTEINASE; PROTEINASE INHIBITOR; R 87366; RECEPTOR BLOCKING AGENT; SDZ 229 357; SIALIDASE; SIALIDASE INHIBITOR; STAUROSPORINE; TENIDAP; THROMBIN; THROMBIN INHIBITOR; UNCLASSIFIED DRUG; UNINDEXED DRUG; VX 19911;

ARTICLE; ATOM; CALCULATION; CONSENSUS; DATA BASE; DRUG IDENTIFICATION; DRUG SCREENING; DRUG STRUCTURE; MATHEMATICAL ANALYSIS; PERFORMANCE; PHARMACOPHORE; SCAFFOLD HOPPING; SCORING SYSTEM; VIRTUAL REALITY;

CYCLIN-DEPENDENT KINASE 2; CYCLOOXYGENASE 2; HIV PROTEASE; LIGANDS; MODELS, MOLECULAR; NEURAMINIDASE; P38 MITOGEN-ACTIVATED PROTEIN KINASES; PROTEIN BINDING; PROTEINS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; RECEPTORS, ESTROGEN; THROMBIN;

EID: 33644862638     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm050468i     Document Type: Article

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