Prediction of anemia and hepatotoxicity based on physicochemical properties of chemical compounds: challenges with toxicity small data

Abstract

Development of alternatives to animal experiments, especially those using in silico methods such as machine learning, is highly demanded. But, since the number of in vivo toxicity data is limited, it is difficult to develop such methods. Then, what can we do with such small data? We have been working on the characterization of physicochemical properties of anemia-inducing and hepatotoxicity-inducing compounds for developing a toxicity prediction model based on physicochemical property with molecular descriptors. In this session, I will introduce our recent results on the topics.