Reverse engineering chemical structures from molecular descriptors: How many solutions?

Journal of Computer-Aided Molecular Design

Volumn 19, Issue 9-10, 2005, Pages 637-650

  Faulon, Jean Loup ^a   Brown, W Michael ^b   Martin, Shawn ^b  

^a SANDIA NATIONAL LABORATORIES   (United States)

^b SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

Enumeration; Molecular design; Molecular fragments; Structure properties relationships; Topological indices

Indexed keywords

REVERSE ENGINEERING; STOCHASTIC SYSTEMS; STRUCTURE (COMPOSITION); TOPOLOGY;

CHEMICAL AND BIOLOGICALS; DESCRIPTORS; ENUMERATION; MOLECULAR DESCRIPTORS; MOLECULAR DESIGN; MOLECULAR FRAGMENTS; PHYSICAL-CHEMICAL PROPERTIES; STRUCTURE MATCHING; STRUCTURE-PROPERTIES RELATIONSHIPS; TOPOLOGICAL INDEX;

SAFETY ENGINEERING;

ALGORITHM; ARTICLE; CHEMICAL ENGINEERING; CHEMICAL STRUCTURE; COMPUTER AIDED DESIGN; COMPUTER MODEL; COMPUTER PROGRAM; DATA BASE; FEASIBILITY STUDY; INFORMATION RETRIEVAL; INFORMATION SYSTEM; MOLECULAR COMPUTER; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTITATIVE STRUCTURE PROPERTY RELATION; STRUCTURE ANALYSIS;

EID: 33644533820     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-005-9007-1     Document Type: Article

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