Filtering and counting of extended connectivity fingerprint features maximizes compound recall and the structural diversity of hits

Chemical Biology and Drug Design

Volumn 74, Issue 1, 2009, Pages 92-98

  Hu, Ye ^a   Lounkine, Eugen ^a   Bajorath, Jürgen ^b  

^a UNIVERSITY OF BONN   (Germany)

^b NONE

Author keywords

Active compounds; Compound recall; Extended connectivity fingerprints; Feature filtering and counting; Scaffold hopping; Similarity metrics; Similarity searching

Indexed keywords

ARTICLE; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; CONTROLLED STUDY; DATA ANALYSIS; INFORMATION PROCESSING; PRIORITY JOURNAL; QUANTITATIVE ANALYSIS; SEARCH ENGINE; STATISTICAL ANALYSIS; STRUCTURE ANALYSIS;

COMPUTING METHODOLOGIES; DATABASES, FACTUAL; DRUG DISCOVERY; MODELS, STATISTICAL; ORGANIC CHEMICALS; PROTEINS;

EID: 67650503631     PISSN: 17470277     EISSN: None     Source Type: Journal    
DOI: 10.1111/j.1747-0285.2009.00830.x     Document Type: Article

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