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 • 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).