This online talk will be given by Alexis Molina, Director of AI at Nostrum Biodiscovery.

Presentation Title: Informed lead generation from the screening of ultra large databases

Abstract: Leveraging cutting-edge technologies, our validated fast-screening platform performs high-throughput virtual screening of billions of molecules in hours, affordably, on the AWS cloud. Using a representative database subset, we dock against targets, then validate with the PELE Monte Carlo algorithm. This data trains a surrogate model, predicting binding scores for the entire database. Our active learning approach, optimized for retraining, accurately explores vast molecular spaces. An explainability module highlights pivotal docking substructures, enhancing lead generation. Additionally, two generative models provide molecular diversity and refine top molecules, presenting fresh solutions for IP-dense areas. This platform offers a powerful tool for efficient screening of large databases and holds promise for accelerating drug discovery.

There is no registration fee but registration is required to get the Zoom link, register here.