Euclidean chemical spaces from molecular fingerprints: Hamming distance and Hempel's ravens

Journal of Computer-Aided Molecular Design

Volumn 29, Issue 5, 2015, Pages 387-395

  Martin, Eric ^a   Cao, Eddie ^b  

^a NOVARTIS INSTITUTES FOR BIOMEDICAL RESEARCH   (United States)

^b Counsyl Inc ^*  (United States)

Author keywords

Chemical fingerprint; Chemical space; Hamming similarity; Multi dimensional scaling; Principal components analysis; Tanimoto similarity

Indexed keywords

CHEMICAL ANALYSIS; DESIGN OF EXPERIMENTS; HAMMING DISTANCE; MOLECULES; SEARCH ENGINES;

BINARY FINGERPRINTS; CHEMICAL FINGERPRINT; CHEMICAL SPACE; EUCLIDEAN; HAMMING SIMILARITY; LOW DIMENSIONAL; MOLECULAR FINGERPRINT; MULTI-DIMENSIONAL SCALING; PRINCIPAL-COMPONENT ANALYSIS; TANIMOTO SIMILARITY;

PRINCIPAL COMPONENT ANALYSIS;

BORONIC ACID DERIVATIVE; CYCLOSPORIN; PACLITAXEL;

CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; FACTUAL DATABASE; MEDICINAL CHEMISTRY; STRUCTURE ACTIVITY RELATION;

BORONIC ACIDS; CHEMISTRY, PHARMACEUTICAL; COMPUTER SIMULATION; CYCLOSPORINE; DATABASES, FACTUAL; MODELS, CHEMICAL; MOLECULAR STRUCTURE; PACLITAXEL; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84938936405     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-014-9819-y     Document Type: Article

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