Ring system-based chemical graph generation for de novo molecular design

Journal of Computer-Aided Molecular Design

Volumn 30, Issue 5, 2016, Pages 425-446

  Miyao, Tomoyuki ^a   Kaneko, Hiromasa ^a   Funatsu, Kimito ^a  

^a UNIVERSITY OF TOKYO   (Japan)

Author keywords

De novo design; Inverse QSPR QSAR; Ring systems; Structure generator

Indexed keywords

STRUCTURE (COMPOSITION);

BUILDING BLOCKES; CHEMICAL GRAPHS; DE NOVO DESIGN; GENERATION ALGORITHM; GRAPH GENERATION; INVERSE QSPR/QSAR; MOLECULAR DESIGN; RING SYSTEMS; STRUCTURE GENERATION; STRUCTURE GENERATOR;

BIOCHIPS;

ROSIGLITAZONE; 2,4 THIAZOLIDINEDIONE DERIVATIVE; DRUG;

ACCURACY; ALGORITHM; ARTICLE; ATOM; CHEMICAL STRUCTURE; COMBINATORIAL CHEMISTRY; COMBINATORIAL LIBRARY; COMPUTER MODEL; COMPUTER PROGRAM; HYDROGEN BOND; MOLECULAR WEIGHT; MULTIDIMENSIONAL SCALING; PRIORITY JOURNAL; PROBABILITY; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTITATIVE STRUCTURE PROPERTY RELATION; RING SYSTEM; STOCHASTIC MODEL; TAUTOMER; CHEMISTRY; COMPUTER INTERFACE; COMPUTER SIMULATION; DRUG DESIGN; HUMAN;

ALGORITHMS; COMPUTER SIMULATION; DRUG DESIGN; HUMANS; MOLECULAR STRUCTURE; PHARMACEUTICAL PREPARATIONS; THIAZOLIDINEDIONES; USER-COMPUTER INTERFACE;

EID: 84974782371     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-016-9916-1     Document Type: Article

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