eSimDock Manual

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.
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If you use eSimDock, please cite the following paper:

eSimDock is available as a webserver. Datasets are available for download from here.

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.

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© Michal Brylinski
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