Perspective on a chemistry classification system for AI-assisted formulation development

This perspective article draws a distinction between some of the well-known drug classification systems and a Chemistry Classification System (CCS). Rather than have drug classification based on some simple properties like solubility and permeability or route of systemic elimination, a CCS results in more than four or five classes and each class has distinct properties that impact formulation development. This perspective provides and outline of 13 classes, but a CCS is a flexible system that introduces a thought process for classification. The number of classes is not rigid, and chemists are encouraged to adapt these methods to their own situations. A CCS utilizes machine-learning models and artificial intelligence (AI) to estimate physicochemical properties that result in unique, frequently observed dissolution, Absorption, Distribution, Metabolism, and Excretion (ADME) properties to guide formulation development.

Automated summary

This perspective article highlights the Chemistry Classification System (CCS) as a flexible and innovative approach to drug classification, emphasizing the use of machine-learning models and AI to guide formulation development based on unique physicochemical properties.