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Utilization of the Monte Carlo method to build up QSAR models for hemolysis and cytotoxicity of antimicrobial peptides.

著者 Toropova AP , Toropov AA , Beeg M , Gobbi M , Salmona M
Curr Drug Discov Technol.2017 May 24 ; ():.
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Traditional quantitative structure - property / activity relationships (QSPRs/QSARs) are based on representation of molecular structure by molecular graph or simplified molecular input-line entry system (SMILES). It is attractive idea to develop predictive models for large molecules in general and for peptides in particular. However, the representation of these molecules by molecular graph or SMILES is problematic owing to large size of these molecules. A possible alternative of SMILES is representation of peptides via sequence of abbreviations of amino acids.
PMID: 28545350 [PubMed - as supplied by publisher]
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