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David L. Mobley

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Open access Jul 2026

Benchmarking Docking Protocols on Predicting Alternative Binding Modes

Assessment of pose prediction methods when the bound structure of a reference ligand is known and the likely binding mode(s) of a related compound are needed, and this work focuses on cases where the new compound has multiple potential binding modes.

Ažbeta Kubincová, S. S. Çınaroğlu, Jianna Ongsioco et al. · 0 citations
Jul 2026

Bridging between Structure-Based and Data-Driven Affinity Prediction.

This work introduces a method to smoothly transition from physics-based to knowledge-based predictions based on the uncertainty of each model and shows that combining structure-based and ML models significantly improves the prediction accuracy if training data is limited, whereas the weighting smoothly shifts from docking to ML as more data is acquired.

Ažbeta Kubincová, David L. Mobley · 1 citation