Reverse problem formulation approach to molecular design using property operators based on signature descriptors

Computers and Chemical Engineering

Volumn 34, Issue 12, 2010, Pages 2062-2071

  Chemmangattuvalappil, Nishanth G ^a   Solvason, Charles C ^a   Bommareddy, Susilpa ^a   Eden, Mario R ^a  

^a AUBURN UNIVERSITY   (United States)

Author keywords

Molecular design; Molecular signature; Reverse problem formulation

Indexed keywords

BIOLOGICAL ACTIVITIES; DESCRIPTORS; GROUP CONTRIBUTION MODEL; GROUP CONTRIBUTIONS; MOLECULAR DESIGN; MOLECULAR GROUPS; MOLECULAR PROPERTIES; MOLECULAR SIGNATURES; PROCESS PERFORMANCE; PROPERTY MODELS; QSAR/QSPR; REVERSE PROBLEM FORMULATION; REVERSE PROBLEMS; SINGLE SIGNATURES; TOPOLOGICAL INDEX;

ALGORITHMS; GRAPH THEORY; MATHEMATICAL OPERATORS; MOLECULAR STRUCTURE; PROCESS ENGINEERING;

STRUCTURAL DESIGN;

EID: 77957899119     PISSN: 00981354     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.compchemeng.2010.07.009     Document Type: Article

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