Lopez, Kenneth published the artcileMultiple linear regression models for predicting the n-octanol/water partition coefficients in the SAMPL7 blind challenge, HPLC of Formula: 111-87-5, the main research area is octanol water sulfonamide partition coefficient; Empirical methods; Multiple linear regression; N-sulfonamides; SAMPL7 blind challenge; n-Octanol/water partition coefficients.
A multiple linear regression model called MLR-3 is used for predicting the exptl. 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 mols. including drug-like sulfonamides and small organic mols., 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 physicochem. properties as partition coefficient of bioorganic compounds Journal of Computer-Aided Molecular Design published new progress about Molecules. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, HPLC of Formula: 111-87-5.
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts