no code implementations • 23 May 2024 • Julian Cremer, Tuan Le, Frank Noé, Djork-Arné Clevert, Kristof T. Schütt
The generation of ligands that both are tailored to a given protein pocket and exhibit a range of desired chemical properties is a major challenge in structure-based drug design.
no code implementations • 29 Sep 2023 • Tuan Le, Julian Cremer, Frank Noé, Djork-Arné Clevert, Kristof Schütt
To further strengthen the applicability of diffusion models to limited training data, we investigate the transferability of EQGAT-diff trained on the large PubChem3D dataset with implicit hydrogen atoms to target different data distributions.