- Receptor or host or lock
- The "receiving" molecule, most commonly a protein or other biopolymer.
- Ligand or guest or key
- The complementary partner molecule which binds to the receptor. Ligands are most often small molecules but could also be another biopolymer.
- Docking
- Computational simulation of a candidate ligand binding to a receptor.
- Binding mode
- The orientation of the ligand relative to the receptor as well as the conformation of the ligand and receptor when bound to each other.
- Pose
- A candidate binding mode.
- Scoring
- The process of evaluating a particular pose by counting the number of favorable intermolecular interactions such as hydrogen bonds and hydrophobic contacts.
- Ranking
- The process of classifying which ligands are most likely to interact favorably to a particular receptor based on the predicted free-energy of binding.
- Docking assessment (DA)
- Procedure to quantify the predictive capability of a docking protocol.
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Template documentation
