How Bias Shapes the Leaderboard: Scoring Function Performance Under Scrutiny
David Graber, Jakub Kopko, Peter Stockinger, Ravidu Nakandalage, Bernd Kuhn, Siddhartha Mishra
This study evaluates how systemic biases affect scoring function performance in virtual screening, finding that biases can inflate results and that classical methods outperform machine learning models on out-of-distribution targets.
bioRxiv · Jul 30, 2026 · PreprintBioinformatics