A molecular generative model with genetic algorithm and tree search for cancer samples

Abstract: Personalized medicine is expected to maximize the intended drug effects and minimize side effects by treating patients based on their genetic profiles. Thus, it is important to generate drugs based on the genetic profiles of diseases, especially in anticancer drug discovery. However, this is challenging because the vast chemical space and variations in cancer properties require a huge time resource to search for proper molecules. Therefore, an efficient and fast search method considering genetic profiles is required for de novo molecular design of anticancer drugs. Here, we propose a faster molecular generative model with genetic algorithm and tree search for cancer samples (FasterGTS). FasterGTS is constructed with a genetic algorithm and a Monte Carlo tree search with three deep neural networks: supervised learning, self-trained, and value networks, and it generates anticancer molecules based on the genetic profiles of a cancer sample. When compared to other methods, FasterGTS generated cancer sample-specific molecules with general chemical properties required for cancer drugs within the limited numbers of samplings. We expect that FasterGTS contributes to the anticancer drug generation.