What is ensemble docking and how can I use it?

Glide docking uses a rigid receptor model in which ligands are allowed to move flexibly but the protein remains rigid (with the exception of user-specified hydroxyl torsions). Because different ligand chemotypes may induce different receptor conformations, potent ligands whose chemotype induces one receptor conformation may score poorly against another receptor conformation.

Ensemble docking mitigates this problem by allowing users to dock a single ligand library against multiple rigid receptor conformations. You can perform ensemble docking using the Virtual Screening Workflow, found in the Maestro menu bar under Workflows → Virtual Screening Workflow.

Keywords: Ensemble docking, ensemble, vsw, virtual screening workflow, glide, docking, receptor conformations, many, more than one

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