Author

N. Murugan

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Open access Sep 2026

Machine Learning-Guided Classification of Druggable Pockets and Phylogenetic Druggability Transfer Across the Human Kinome

A machine learning-guided structural atlas of 11,945 kinase-inhibitor complexes is constructed and it is demonstrated that evolutionary proximity is a statistically significant predictor of shared allosteric pocket accessibility, making drug discovery more efficient.

Rudrakshi Chauhan, Rajiah Aldrin Denny, N. Murugan · bioRxiv · 0 citations

Open access Sep 2026

Cross-docking and redocking reveal distinct determinants of success in physics-based and AI-driven binding pose prediction in protein–ligand complexes

Protein–ligand pose prediction is central to structure-based drug discovery, yet the relative performance of physics-based and AI-driven methods under realistic cross-docking conditions remains insufficiently characterized. Here, we compare physics-based docking methods (AutoDock4, AutoDock Vina, and DOCK 6) with data-...

Kapali Suri, Anshul Yadav, A. Tripathi et al. · RSC Advances · 0 citations