QSAR study of dipeptidyl peptidase-4 inhibitors based on the Monte Carlo method
| Autor: | Dušan Sokolović, Jadranka Kocić, Branimir Mekić, Jasmina Ranković, Rade Stefanović, Veroljub Stanković, Sladjan Karaleić, Aleksandar M. Veselinović, Vesko Milenković |
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| Rok vydání: | 2017 |
| Předmět: |
Quantitative structure–activity relationship
Training set 010405 organic chemistry Chemistry Organic Chemistry Monte Carlo method Statistical parameter 01 natural sciences Combinatorial chemistry 0104 chemical sciences 010404 medicinal & biomolecular chemistry chemistry.chemical_compound Statistical quality Test set General Pharmacology Toxicology and Pharmaceutics Isoquinoline Biological system Dipeptidyl peptidase-4 |
| Zdroj: | Medicinal Chemistry Research. 26:796-804 |
| ISSN: | 1554-8120 1054-2523 |
| Popis: | The Monte Carlo method was used for quantitative structure–activity relationships modeling of 36 quinoline/isoquinoline derivatives acting as dipeptidyl peptidase-4 inhibitors. Quantitative structure–activity relationships models were calculated with the representation of the molecular structure by the simplified molecular input-line entry system with one random split into the training and the test set. The statistical quality of the developed model was good. The best calculated quantitative structure–activity relationships model had the following statistical parameters: r 2 = 0.9573 for the training set and r 2 = 0.9079 for the test set. Structural indicators defined as molecular fragments responsible for increases and decreases in the inhibition activity were calculated. The computer-aided design of new compounds as potential dipeptidyl peptidase-4 inhibitors with the application of defined structural alerts was presented. |
| Databáze: | OpenAIRE |
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