Artificial Intelligence in De novo Drug Design: Are We Still There?

The artificial intelligence (AI)-assisted design of drug candidates with novel structures and desired properties has received significant attention in the recent past, so related areas of forward prediction that aim to discover chemical matters worth synthesizing and further experimental investigation.

The purpose behind developing AI-driven models is to explore the broader chemical space and suggest new drug candidate scaffolds with promising therapeutic value. Moreover, it is anticipated that such AI-based models may not only significantly reduce the cost and time but also decrease the attrition rate of drug candidates that fail to reach the desirable endpoints at the final stages of drug development. In an attempt to develop AI-based models for de novo drug design, numerous methods have been proposed by various study groups by applying machine learning and deep learning algorithms to chemical datasets. However, there are many challenges in obtaining accurate predictions, and real breakthroughs in de novo drug design are still scarce.

In this review, we explore the recent trends in developing AI-based models for de novo drug design to assess the current status, challenges, and opportunities in the field.

The consistently improved AI algorithms and the abundance of curated training chemical data indicate that AI-based de novo drug design should perform better than the current models. Improvements in the performance are warranted to obtain better outcomes in the form of potential drug candidates, which can perform well in in vivo conditions, especially in the case of more complex diseases.