QSAR Modeling and Biological Testing of Some 15-LOX Inhibitors in a Series of Homo- and Heterocyclic Compounds
Veronika Khairullina, Yuliya Martynova, Matvey Kanevsky, Irina Kanevskaya, Yurii Zimin, Leonid Maksimov · 2024
Read QSAR Modeling and Biological Testing of Some 15-LOX Inhibitors in a Series of Homo- and Heterocyclic Compounds by Veronika Khairullina, Yuliya Martynova, Matvey Kanevsky, Irina Kanevskaya, Yurii Zimin, Leonid Maksimov (2024) in the Tower of Babel, a free online library of public-domain works preserved in clean, searchable text. No sign-up. The full text is served as a plain-text file at a predictable URL, where text is present: https://antarctic-labs.com/tower-of-babel/pmc-11643787.txt.
Description
Khairullina and co-authors built computer models, published in 2024, to predict which compounds block an inflammation enzyme. The enzyme helps drive pain and swelling, so blockers are drug candidates. The team worked with 100 compounds from ring-shaped chemical families. Their models link each compound's structure to its measured blocking strength. They used two kinds of molecular fingerprints plus three whole-molecule traits, such as fat solubility.
Eighteen combined models passed their statistical checks. Predicted strengths matched lab values well enough to trust the models for screening. The compounds varied widely in power, which gave the models a stern test. The team then tested selected compounds in the lab to confirm the predictions. Such models let chemists rank new ideas before spending on synthesis. They narrow the search for anti-inflammatory drugs to the most promising shapes.
Catalog record
| CREATOR | Veronika Khairullina, Yuliya Martynova, Matvey Kanevsky, Irina Kanevskaya, Yurii Zimin, Leonid Maksimov |
|---|---|
| YEAR | 2024 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 41 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |