Simple Descriptors. Differences between Polarity Prediction and Narcosis Classification#

Motivation. The problem of toxicity prediction is mainly related to the necessity of processing many data that most of the time come from different sources and have different biological meaning. Often, the real mechanism of action of a toxicant is unclear or difficult to reproduce; in addition, a chemical compound exercises its toxic action through many steps that depend both on its structure and on the specific environment where it is acting. In this perspective, the classification of compounds can be of great help because decreases the number of the alternatives to those specific of that class, allowing a more focused analysis. The classification of narcoti