Large-scale systematic analysis of 2D fingerprint methods and parameters to improve virtual screening enrichments

Journal of Chemical Information and Modeling

Volumn 50, Issue 5, 2010, Pages 771-784

  Sastry, Madhavi ^a   Lowrie, Jeffrey F ^a   Dixon, Steven L ^a   Sherman, Woody ^a  

^a SCHRÖDINGER INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS;

ENRICHMENT FACTORS; FINGERPRINTING METHODS; LOCAL ENVIRONMENTS; SIMILARITY METRICS; SINGLE SET OF PARAMETERS; SPECIFIC INFORMATION; SYSTEMATIC ANALYSIS; TWO DIMENSIONAL (2 D);

LARGE SCALE SYSTEMS;

ARTICLE; CHEMICAL STRUCTURE; DRUG DESIGN; FACTUAL DATABASE; STRUCTURE ACTIVITY RELATION;

DATABASES, FACTUAL; DRUG DESIGN; MOLECULAR STRUCTURE; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 77952780755     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci100062n     Document Type: Article

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