AI and the drug discovery pipeline
As a consequence of the known chemical space, which comprises >1060 molecules, finding successful new therapeutic entities is one of the most difficult aspects of drug discovery. The drug discovery process has thus far been limited by the lack of advanced technologies to refine compound selection. This can now be addressed by applying AI in various stages of drug discovery. The technology can assist with target identification and drug selection, de novo drug design based on drug-target interaction, and the prediction of a compound’s biological activity, toxicity, and physiochemical properties. AI can thus expedite the discovery of novel hits, or lead compounds, and identify new therapeutic uses for existing drugs.