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  • Title: Ligand-protein docking using a quantum stochastic tunneling optimization method.
    Author: Mancera RL, Källblad P, Todorov NP.
    Journal: J Comput Chem; 2004 Apr 30; 25(6):858-64. PubMed ID: 15011257.
    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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