Ligand–protein docking using a quantum stochastic tunneling optimization method
✍ Scribed by Ricardo L. Mancera; Per Källblad; Nikolay P. Todorov
- Publisher
- John Wiley and Sons
- Year
- 2004
- Tongue
- English
- Weight
- 145 KB
- Volume
- 25
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
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.