A validation study on the practical use of automated de novo design

Journal of Computer-Aided Molecular Design

Volumn 16, Issue 7, 2002, Pages 459-478

  Stahl, Martin ^a   Todorov, Nikolay P ^b   James, Tim ^b   Mauser, Harald ^a   Boehm, Hans Joachim ^a   Dean, Philip M ^b  

^a F HOFFMANN LA ROCHE LTD   (Switzerland)

^b De Novo Pharmaceuticals Ltd   (United Kingdom)

Author keywords

Cyclin dependent kinase; Cyclooxygenase; De novo design; Drug design; Estrogen receptor; Matrix metalloproteinase; Maximum common substructure; Molecular similarity; Optimization; Simulated annealing

Indexed keywords

BINDING ENERGY;

CYCLIN-DEPENDENT KINASE; CYCLOOXYGENASES; DE NOVO DESIGN; DRUG DESIGN; ESTROGEN RECEPTOR; MATRIX; MATRIX METALLOPROTEINASE; MAXIMUM COMMON SUBSTRUCTURE; METALLOPROTEINASES; MOLECULAR SIMILARITY; OPTIMISATIONS;

SIMULATED ANNEALING;

4 [5 (4 BROMOPHENYL) 3 TRIFLUOROMETHYL 1H PYRAZOL 1 YL]BENZENESULFONAMIDE; ANTIESTROGEN; CYCLIN DEPENDENT KINASE 2; CYCLIN DEPENDENT KINASE INHIBITOR; CYCLOOXYGENASE 2; CYCLOOXYGENASE 2 INHIBITOR; ESTROGEN RECEPTOR; PROTEINASE INHIBITOR; RALOXIFENE; SIALIDASE INHIBITOR; STROMELYSIN; STROMELYSIN INHIBITOR;

ALGORITHM; AUTOMATION; CLUSTER ANALYSIS; COMPUTER AIDED DESIGN; COMPUTER LANGUAGE; CONTROLLED STUDY; DRUG BINDING; DRUG CLASSIFICATION; DRUG DESIGN; DRUG STRUCTURE; DRUG TARGETING; MOLECULAR MODEL; PRIORITY JOURNAL; REVIEW; VALIDATION PROCESS;

EID: 3242688618     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1021242018286     Document Type: Review

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