Seminars Archive

Molecular Evolution outside Nature: From Natural Intelligence to an innovative eye on Drug-Protein Interactions

Abstract
This presentation explores how PubChem-derived chemical data can be leveraged to guide rational drug discovery. By integrating large-scale datasets with diffusion-based machine learning methods, we highlight a novel approach to uncover hidden molecular relationships, accelerate hit expansion, and improve prediction of ligand-target interactions. This framework could demonstrate how methods inspired with natural intelligence can evolve into powerful tools for pharmaceutical innovation beyond classical lessons learned.