Deep generative models in the quest for anticancer drugs: ways forward

Abstract

Drug discovery is a costly and time-consuming process, especially because of the significant expenses connected with the high percentage of clinical trial failures. As such, there is a need for new paradigms enabling the optimization of the various stages, from hit identification to market approval. The upsurge in the use of artificial intelligence (AI) technologies and the advent of deep learning (DL) demonstrated a lot of promise in rethinking and redesigning the traditional pipelines in drug discovery, including de novo molecular design. In this regard, generative models have greatly impacted the de novo design of molecules with desired properties and are being increasingly integrated into real world drug discovery campaigns. Herein, we will briefly appraise recent case studies utilizing generative models for chemical structure generation in the area of anticancer drug discovery. Finally, we will analyze current challenges and limitations as well as the possible strategies to overcome them, outlining potential future directions to advance this exciting field.