AI3SD Video: An Open Competition of People and Machines to Develop Predictive Models for Antimalarial Drug Discovery

One of the most promising series within the Open Source Malaria (OSM) consortium involves compounds that are active in the in vivo model of the disease. A molecular mechanism of action is strongly implicated, and is a mechanism shared with several leading antimalarials in the drug development pipeline, but no crystal structure has been obtained for the protein target. This OSM project is in the lead optimisation phase, with small changes being made to the structures synthesised. Yet even now many compounds designed by the human chemists are proving to be inactive, which can be wasteful of project resources. Over the last several years the consortium has run open competitions to see if the broader community can derive more predictive models for which molecules to synthesise. The most recent, funded by AI3SD, elicited high quality, open submissions from academia and several new companies specialising in artificial intelligence and machine learning. To close the loop, and examine the utility of these predictions, several of the novel structures proposed were synthesised and evaluated in a blood stage antimalarial assay. Were the machine-assisted predictions better than those derived from human intuition? An answer will be provided.