66 citations · 74 across the 3 of their papers we have counts for
3 papers
On Improving Graph Neural Networks for QSAR by Pre-training on Extended-Connectivity Fingerprints
Sam Money-Kyrle, Markus Dablander, Thierry Hanser +3
Molecular Graph Neural Networks (GNNs) are increasingly common in drug discovery, particularly for Quantitative Structure-Activity Relationship (QSAR) studies; yet, their superiori…
Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints
Markus Dablander, Thierry Hanser, Renaud Lambiotte +1
Extended-connectivity fingerprints (ECFPs) are a ubiquitous tool in current cheminformatics and molecular machine learning, and one of the most prevalent molecular feature extracti…
Exploring QSAR Models for Activity-Cliff Prediction
Markus Dablander, Thierry Hanser, Renaud Lambiotte +1
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 cli…