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QSAR modeling of endpoints for peptides which is based on representation of the molecular structure by a sequence of amino acids |
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| Authors: | Andrey A Toropov Alla P Toropova Ivan Raska Jr Emilio Benfenati Giuseppina Gini |
| Institution: | 1. Istituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, 20156, Milan, Italy 2. 3rd Department of Medicine—Department of Endocrinology and Metabolism, First Faculty of Medicine, Charles University in Prague and General University Hospital in Prague, U Nemocnice 1, 12808, Prague 2, Czech Republic 3. Department of Electronics and Information, Politecnico di Milano, Via Ponzio 34/5, 20133, Milan, Italy |
| Abstract: | The representation of the molecular structure by a system (sequence) of amino acids has been used to establish quantitative structure–property/activity relationships (QSPR/QSAR) which can be used for (i) bioactivities of epitope-peptides, (ii) antibacterial potencies of polypeptides, and (iii) the binding affinity of peptides that bind to the class I major histocompatibility complex molecule HLA-A*0201. The representation of the peptide structure has been done via 1-letter abbreviations of amino acids, i.e., A (alanine), C (cysteine), D (aspartic), etc. This approach allows classifying amino acids according to their function in a biochemical process (promoters of increase or decrease of an endpoint). |
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