Input files for eSimDock

In this example, we carry out ligand docking simulations and binding affinity prediction for a series of inhibitors of heat shock protein 90 (HSPCA). eSimDock requires 3 input files: target receptor structure in PDB format, anchor ligands in SDF format and query compounds in SDF format. Below are instructions on how to prepare input files using freely available tools.

© Michal Brylinski
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