eSimDock Software

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 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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