A quantitative approach to the estimation of chemical space from a given geometry by the combination of atomic species

QSAR and Combinatorial Science

Volumn 26, Issue 5, 2007, Pages 596-607

  Ogata, Koji ^a,b   Isomura, Tetsu ^a   Yamashita, Hiroshi ^a   Kubodera, Hideo ^a  

^a ZOEGENE Corporation   (Japan)

^b HOSPITAL FOR SICK CHILDREN   (Canada)

Author keywords

Chemoinformatics; Combination of atomic species; Computational drug design; Estimation of chemical space; Structure based drug design

Indexed keywords

ATOMS; PRINCIPAL COMPONENT ANALYSIS;

ATOMIC SPECIES; CHEMICAL SPACE; CHEMOINFORMATICS; COMBINATION OF ATOMIC SPECIES; COMPUTATIONAL DRUG DESIGN; DRUG DESIGN; ESTIMATION OF CHEMICAL SPACE; QUANTITATIVE APPROACH; STRUCTURE BASED DRUG DESIGNS; THREE DIMENSIONAL GEOMETRY;

GEOMETRY;

CARBON; CHLORIDE; HYDROGEN; NITROGEN; OXYGEN;

ARTICLE; ATOM; CHEMICAL BOND; CHEMICAL STRUCTURE; ENERGY; GEOMETRY; PRIORITY JOURNAL; QUANTITATIVE ANALYSIS;

EID: 34250643033     PISSN: 1611020X     EISSN: 16110218     Source Type: Journal    
DOI: 10.1002/qsar.200630037     Document Type: Article

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