eSimDock Webserver

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eSimDock is a similarity-based approach to ligand docking and binding affinity prediction. Given the receptor structure, anchor ligand and a query compound, it employs machine learning and a set of physics-based as well as statistical potentials to predict the binding pose and estimate the corresponding binding affinity.
If you use eSimDock, please cite the following paper:

Datasets are available for download from here. See the manual for instructions on how to use this webserver as well the details on the output file format.

eSimDock uses AutoDock Vina, Balloon, DrugScore, KCOMBU, LIBSVM, LIGPLOT, LPC, MayaChemTools, MGLTools, and OpenBabel.

eSimDock is free of charge under the terms of GNU General Public License for non-commercial use. It is distributed without any warranty, but with best wishes.

This server is currently under maintenance.

© Michal Brylinski
This website is hosted at the CCT