Use of Quasi-SMILES and monte carlo optimization to develop quantitative feature property/activity relationships (QFPR/QFAR) for nanomaterials

Current Topics in Medicinal Chemistry

Volumn 15, Issue 18, 2015, Pages 1837-1844

  Toropov, Andrey A ^a   Rallo, Robert ^b   Toropova, Alla P ^a  

^a MARIO NEGRI INSTITUTE FOR PHARMACOLOGICAL RESEARCH   (Italy)

^b UNIVERSITAT ROVIRA I VIRGILI   (Spain)

Author keywords

Monte Carlo method; Nanomaterial; QFPR QFAR; QSPR QSAR; Quasi SMILES

Indexed keywords

FULLERENE; GRAPHENE; METAL OXIDE NANOPARTICLE; NANOMATERIAL; NANOPARTICLE; SILICA NANOPARTICLE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL STRUCTURE; COMPARATIVE STUDY; COMPUTER PREDICTION; COMPUTER PROGRAM; CYTOTOXICITY; DRUG NOMENCLATURE; HUMAN; LC50; MATHEMATICAL MODEL; MONTE CARLO METHOD; MUTAGENICITY; NONHUMAN; PROPIDIUM IODIDE ASSAY; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTITATIVE STRUCTURE PROPERTY RELATION; SALMONELLA ENTERICA SEROVAR TYPHIMURIUM; SIMPLIFIED MOLECULAR INPUT LINE ENTRY SYSTEM; VALIDATION STUDY; CHEMISTRY; SOFTWARE;

HUMANS; MONTE CARLO METHOD; NANOSTRUCTURES; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SOFTWARE;

EID: 84934783593     PISSN: 15680266     EISSN: 18734294     Source Type: Journal    
DOI: 10.2174/1568026615666150506152000     Document Type: Article

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