CCB Seminar: Regina Barzilay (MIT): Infusing Biology into Molecular models for drug discovery


Regina Barzilay, MIT Zoom link: Abstract: The first generation of AI chemistry models was based on 2D models of molecular structure. Given sufficient amounts of training data, these models can be effectively used to predict a range of biochemical properties, to perform lead optimization and to support full de-novo design. However, the utility of […]