Multiple linear regression models for predicting the n‑octanol/water partition coefficients in the SAMPL7 blind challenge
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| Auteurs: | , , |
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| Format: | artículo original |
| Date de publication: | 2021 |
| Description: | A multiple linear regression model called MLR-3 is used for predicting the experimental n-octanol/water partition coefficient (log PN) of 22 N-sulfonamides proposed by the organizers of the SAMPL7 blind challenge. The MLR-3 method was trained with 82 molecules including drug-like sulfonamides and small organic molecules, which resembled the main functional groups present in the challenge dataset. Our model, submitted as “TFE-MLR”, presented a root-mean-square error of 0.58 and mean absolute error of 0.41 in log P units, accomplishing the highest accuracy, among empirical methods and also in all submissions based on the ranked ones. Overall, the results support the appropriateness of multiple linear regression approach MLR-3 for computing the n-octanol/water partition coefficient in sulfonamide-bearing compounds. In this context, the outstanding performance of empirical methodologies, where 75% of the ranked submissions achieved root-mean-square errors < 1 log P units, support the suitability of these strategies for obtaining accurate and fast predictions of physicochemical properties as partition coefficients of bioorganic compounds. |
| Pays: | Kérwá |
| Institution: | Universidad de Costa Rica |
| Repositorio: | Kérwá |
| Langue: | Inglés |
| OAI Identifier: | oai:kerwa.ucr.ac.cr:10669/103408 |
| Accès en ligne: | https://link.springer.com/article/10.1007/s10822-021-00409-2 https://hdl.handle.net/10669/103408 https://doi.org/10.1007/s10822-021-00409-2 |
| Mots-clés: | Biomethanol Linear Models and Regression Molecular Modelling Predictive markers Statistical Learning Statistical Theory and Methods |