Scaffold-hopping potential of fragment-based de novo design: The chances and limits of variation

Combinatorial Chemistry and High Throughput Screening

Volumn 12, Issue 4, 2009, Pages 383-396

  Krueger, Bjoern A ^a   Dietrich, Axel ^b   Baringhaus, Karl Heinz ^b   Schneider, Gisbert ^a  

^a GOETHE UNIVERSITY   (Germany)

^b SANOFI AVENTIS DEUTSCHLAND GMBH   (Germany)

Author keywords

Building block; De novo design; Drug discovery; Machine learning; Scaffold hopping; Similarity

Indexed keywords

1 [5 [(2 CYCLOPROPYL 5,7 DIMETHYLIMIDAZO[4,5 B]PYRIDIN 3 YL)METHYL] 2 THIENYL] 3 CYCLOPENTENECARBOXYLIC ACID; 1' [N (1 CARBOXY 3 PHENYLPROPYL)ALANYL]SPIRO[BICYCLO[2.2.2]OCTANE 2,3' PYRROLIDINE] 5' CARBOXYLIC ACID 1 ETHYL ESTER; 2 METHYL 1 OXO 1H PHENALENE 3 ACETIC ACID; 4 METHYLELLAGATE; 7 (2 ACETYLTHIO 3 PHENYLPROPIONAMIDO) 1,2,3,4,6,7,8,12B OCTAHYDRO 6 OXOPYRIDO[2,1 A][2]BENZAZEPINE 4 CARBOXYLIC ACID; ALRESTATIN; AVE 7688; BENAZEPRIL; CAPTOPRIL; CGS 13928; CILAZAPRIL; CP 161418; DANSHENOL B; DN 108; E 4030; ELISARTAN; ENALAPRIL; ENALAPRIL MALEATE; EPALRESTAT; EU 5476; FOSINOPRIL; ICI 158535; ICI 17071; KT 3866; L 159530; LCY 018; LIGAND; LISINOPRIL; LOSARTAN; M 16049; NEOMANOALIDE; ONO 1; ONO 3; PERINDOPRIL; PRATOSARTAN; RAMIPRIL; RHC 345; RHC 4554; SA 6817; SAPRISARTAN; SPR 210; SQ 13297; UNCLASSIFIED DRUG; UNINDEXED DRUG; UP 25713;

ALGORITHM; ARTICLE; COMPUTER PROGRAM; DRUG DESIGN; DRUG STRUCTURE; MACHINE LEARNING; PRIORITY JOURNAL; SENSITIVITY AND SPECIFICITY;

ALGORITHMS; COMPUTER SIMULATION; DRUG DESIGN; LIGANDS; MOLECULAR STRUCTURE; PHARMACEUTICAL PREPARATIONS; SOFTWARE;

HUMULUS;

EID: 66249097778     PISSN: 13862073     EISSN: None     Source Type: Journal    
DOI: 10.2174/138620709788167971     Document Type: Article

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