Structural Bioinformatics and Artificial Intelligence Approaches in De Novo Drug Design

Abstract

De novo drug design is a computational technique to develop novel chemical compounds from scratch without prior knowledge. Traditionally, structural bioinformatics approaches used either structure-based or ligand-based design; the former uses the active site information of the protein, and the latter uses known active binders. Modern methods based on artificial intelligence help design de novo drugs in less time by using pre-trained models. One of the major bottlenecks of the de novo drug design is the synthetic feasibility of the active compounds, which is addressed using AI-based methods that help reduce the time and cost of analysis of those compounds. Recent success stories from several companies show the strength of the AI-based de novo drug design programs, and many advances can be expected shortly.