Graph-based transformer to predict the octanol–water partition coefficient

Lipophilicity is a fundamental physicochemical property that significantly influences various aspects of drug behavior, such as solubility, permeability, metabolism, distribution, protein binding, and excretion. Consequently, accurate prediction of this property is critical for the successful discovery and development of new drug candidates. The classical metric for assessing lipophilicity is logP, defined as the partition coefficient between n-octanol and water at physiological pH 7.4. Recently