Generalizable Diffusion-based Protein-Ligand Binding Mode and Affinity Prediction

Deep learning has demonstrated dramatic success in a number of domains but our recent work on PoseBusters revealed significant shortcomings in predicting physically valid, three-dimensional protein-ligand binding modes (Buttenschoen et al., 2024). We propose to build on our recent work predicting binding affinity (Meli et al., 2021; Dablander et…