Design and evaluation of a molecular fingerprint involving the transformation of property descriptor values into a binary classification scheme

Journal of Chemical Information and Computer Sciences

Volumn 43, Issue 4, 2003, Pages 1151-1157

  Xue, Ling ^a   Godden, Jeffrey W ^a   Stahura, Florence L ^a   Bajorath, Jürgen ^a,b  

^a ALBANY MOLECULAR RESEARCH INC   (United States)

^b UNIVERSITY OF WASHINGTON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINARY SEQUENCES; CLASSIFICATION (OF INFORMATION); ENCODING (SYMBOLS); PATTERN MATCHING; STATISTICAL METHODS;

MOLECULAR FINGERPRINT;

MOLECULAR DYNAMICS;

DRUG;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CLASSIFICATION; COMPUTER ANALYSIS; DRUG DESIGN; FACTUAL DATABASE; METHODOLOGY; PHARMACOLOGY; STATISTICS;

COMPUTING METHODOLOGIES; DATABASES, FACTUAL; DRUG DESIGN; MODELS, CHEMICAL; MOLECULAR STRUCTURE; PHARMACEUTICAL PREPARATIONS; PHARMACOLOGY; STATISTICS;

EID: 0041903760     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci030285+     Document Type: Article

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41. A referee suggested that we comment on the "real world" performance of these fingerprints. MFP-MP has not yet been tested in drug discovery projects. However, MFP-type designs have identified novel hits against six of eight (proprietary) drug targets that have recently been subjected to virtual screening in our laboratory. A similar case study is presented in ref 26.