Machine learning-based QSAR models to predict sodium ion channel (Na 1.5) blockers.

Conventional experimental approaches used for the evaluation of the proarrhythmic potential of compounds in the drug discovery process are expensive and time consuming but an integral element in the safety profile required for a new drug to be approved. The voltage-gated sodium ion channel 1.5 (Na 1.

A classification model for blood brain barrier penetration.

Traditional experimental approaches to evaluate the Blood-Brain Barrier (BBB) permeability of a drug are expensive and time consuming. Hence, several computational models have been developed over time to estimate propensities of compounds to penetrate the BBB. In this study, we aimed to build improved BBB classification models using a large curated dataset of 605 compounds with two classification thresholds (threshold-1: Brain/Plasma ≥ 0.