PharmDock

Overview

PharmDock combines pose sampling and ranking based on optimized protein-based pharmacophore models with local optimization using an empirical scoring function. Tests of PharmDock on pose prediction, binding affinity estimation, compound ranking and virtual screening yielded comparable or better performance to existing and widely used docking programs. The docking program comes with an easy-to-use GUI within PyMOL. Two features have been added to the program suite allowing for user-defined guidance of the docking process using previous experimental data.

For more details please see:

Hu, B.; Lill, M.A. PharmDock: A Pharmacophore-based Docking Program. J. ChemInf. submitted.

Please, feel free to use and modify our plugins. Please, contact us (mlill@purdue.edu, hub@purdue.edu) if you find bugs and have recommendation for improved versions of our software.