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Article ID: 613 - Last Modified:

I am interested in the interaction of one drug molecule with another drug molecule. Can I dock a ligand to another ligand with Glide?

Glide is designed for docking a single molecule into a larger receptor. If one of the molecule is fairly large, e.g. an engineered RNA aptamer, it can be treated as the receptor structure. However, if both molecules are small or flexible, using Glide would not be appropriate. In that case, you could consider using a MacroModel conformational search to explore the low-energy binding modes of the two drugs. You can also use Jaguar to examine the interaction of the two drugs quantum-mechanically.

Keywords: Glide, docking, drug-drug interactions

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