2 papers
q-bio.QM2026
The Geometry of Activity Cliffs: Representation Dependence and Multi-Scale Characterization of Activity Landscapes
Pawel Dabrowski-Tumanski, Bartosz Topolski, Dariusz Plewczynski +1
Activity cliffs, structurally similar compounds with large potency differences, are widely treated as intrinsic features of chemical datasets. We argue that apart from target biolo…
q-bio.BM2024
RapidDock: Unlocking Proteome-scale Molecular Docking
RafaÅ Powalski, Bazyli Klockiewicz, Maciej JaÅkowski +6
Accelerating molecular docking -- the process of predicting how molecules bind to protein targets -- could boost small-molecule drug discovery and revolutionize medicine. Unfortuna…