no code implementations • 10 Mar 2024 • Markus Dablander, Thierry Hanser, Renaud Lambiotte, Garrett M. Morris
Extended-connectivity fingerprints (ECFPs) are a ubiquitous tool in current cheminformatics and molecular machine learning, and one of the most prevalent molecular feature extraction techniques used for chemical prediction.
1 code implementation • 10 Aug 2023 • Martin Buttenschoen, Garrett M. Morris, Charlotte M. Deane
The last few years have seen the development of numerous deep learning-based protein-ligand docking methods.
1 code implementation • 14 Jul 2023 • Leo Klarner, Tim G. J. Rudner, Michael Reutlinger, Torsten Schindler, Garrett M. Morris, Charlotte Deane, Yee Whye Teh
Accelerating the discovery of novel and more effective therapeutics is an important pharmaceutical problem in which deep learning is playing an increasingly significant role.
1 code implementation • 31 Jan 2023 • Markus Dablander, Thierry Hanser, Renaud Lambiotte, Garrett M. Morris
Pairs of similar compounds that only differ by a small structural modification but exhibit a large difference in their binding affinity for a given target are known as activity cliffs (ACs).
no code implementations • 26 May 2020 • Carlos Outeiral, Martin Strahm, Jiye Shi, Garrett M. Morris, Simon C. Benjamin, Charlotte M. Deane
Quantum computers can in principle solve certain problems exponentially more quickly than their classical counterparts.