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Updated: Aug 25, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Ligand-protein docking using a quantum stochastic tunneling optimization method
Ricardo L Mancera1, Per Källblad, Nikolay P Todorov
1De Novo Pharmaceuticals, Compass House, Vision Park, Histon, Cambridge CB4 9ZR, United Kingdom. Ricardo.Mancera@denovopharma.com
Abstract:
A novel hybrid optimization method called quantum stochastic tunneling has been recently introduced. Here, we report its implementation within a new docking program called EasyDock and a validation with the CCDC/Astex data set of ligand-protein complexes using the PLP score to represent the ligand-protein potential energy surface and ScreenScore to score the ligand-protein binding energies. When taking the top energy-ranked ligand binding mode pose, we were able to predict the correct crystallographic ligand binding mode in up to 75% of the cases. By using this novel optimization method run times for typical docking simulations are significantly shortened.
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