2 citations · 3 across the 6 of their papers we have counts for
6 papers
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…
An explainable hypothesis-driven approach to Drug-Induced Liver Injury with HADES
Maciej Wisniewski, Bartosz Topolski, Pawel Dabrowski-Tumanski +2
Drug-induced liver injury (DILI) remains a leading cause of late-stage clinical trial attrition. However, existing computational predictors primarily rely on binary classification,…
Bolek: A Multimodal Language Model for Molecular Reasoning
Frederic Grabowski, Jacek Szczerbiński, Maciej Jaśkowski +4
Molecular property models increasingly support high-stakes drug-discovery decisions, but their outputs are often difficult to audit: classical predictors return scores without rati…
RapidDock: Unlocking Proteome-scale Molecular Docking
Rafał Powalski, Bazyli Klockiewicz, Maciej Jaśkowski +6
Accelerating molecular docking -- the process of predicting how molecules bind to protein targets -- could boost small-molecule drug discovery and revolutionize medicine. Unfortuna…
A topological selection of folding pathways from native states of knotted proteins
Agnese Barbensi, Naya Yerolemou, Oliver Vipond +3
Understanding the biological function of knots in proteins and their folding process is an open and challenging question in biology. Recent studies classify the topology and geomet…
-curves in proteins
Pawel Dabrowski-Tumanski, Dimos Goundaroulis, Andrzej Stasiak +1
Apart from the knots formed by the main-chain, the proteins can form numerous topological structures, when included the covalent and ion-mediated interactions. In this work, we def…