AnoChem: Prediction of chemical structural abnormalities based on machine learning models

Abstract

De novo drug design aims to rationally discover novel and potent compounds while reducing experimental costs during the drug development stage. Despite the numerous generative models that have been developed, few successful cases of drug design utilizing generative models have been reported. One of the most common challenges is designing compounds that are not synthesizable or realistic. Therefore, methods capable of accurately assessing the chemical structures proposed by generative models for drug design are needed. In this study, we present AnoChem, a computational framework based on deep learning designed to assess the likelihood of a generated molecule being real. AnoChem achieves an area under the receiver operating characteristic curve score of 0.900 for distinguishing between real and generated molecules. We utilized AnoChem to evaluate and compare the performances of several generative models, using other metrics, namely SAscore and Fréschet ChemNet distance (FCD). AnoChem demonstrates a strong correlation with these metrics, validating its effectiveness as a reliable tool for assessing generative models. The source code for AnoChem is available at https://github.com/CSB-L/AnoChem.