Synthesis, Bioassay, and Molecular Field Topology Analysis of Diverse Vasodilatory Heterocycles
| Autor: | Adel S. Girgis, Polina V. Oliferenko, Alan R. Katritzky, Chandramukhi S. Panda, Dalia O. Saleh, Girinath G. Pillai, Alexander A. Oliferenko, Aladdin M. Srour, C. Dennis Hall, Riham F. George |
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| Rok vydání: | 2014 |
| Předmět: |
Models
Molecular Training set Chemistry Vasodilator Agents General Chemical Engineering Quantitative Structure-Activity Relationship General Chemistry Library and Information Sciences Topology Combinatorial chemistry Computer Science Applications Heterocyclic Compounds Bioassay Biological Assay Topology (chemistry) |
| Zdroj: | Journal of Chemical Information and Modeling. 54:1103-1116 |
| ISSN: | 1549-960X 1549-9596 |
| DOI: | 10.1021/ci400723m |
| Popis: | A diverse training set composed of 76 in-house synthesized and 61 collected from the literature was subjected to molecular field topology analysis. This resulted in a high-quality quantitative structure-activity relationships model (R² = 0.932, Q² = 0.809) which was used for the topological functional core identification and prediction of vasodilatory activity of 19 novel pyridinecarbonitriles, which turned out to be active in experimental bioassay. |
| Databáze: | OpenAIRE |
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