Mohammed F. Alkhater

Separation of coeluted compounds in capillary gas chromatography: customization via machine learning retention time prediction.

XGBoost-Based Prediction of pKa Values from Molecular Descriptors

The acid dissociation constant (pKa) is a fundamental physicochemical property that governs molecular ionization, solubility, and bioavailability, rendering its accurate prediction essential in drug design and environmental toxicology. This study entailed a systematic comparison of molecular descriptor representations...