Vina scoring – pi-charged interactions

Computer-Aided Drug Design at the Durrant Lab Forums AutoGrow4 Vina scoring – pi-charged interactions

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    • #141027

      I notice that when using Vina for scoring, molecules that have pi-anion/cation interactions with my proteins seem to be score higher than ligands that have salt bridges, other charged interactions and hydrogen bonds.

      For many proteins, for instance opioid/5-HT receptors, HMG-CoA-reductase, I would like to more consistently create ligands that make the latter type of contacts. Do anyone know if there is a way of modifying the Vina scoring system to make this possible, or if there are any other scoring methods that can be integrated with Autogrow?

    • #158775
      Jacob Durrant

      Thanks for reaching out and for your interest in Autogrow. It seems like your question is more related to the Vina scoring function, which is maintained by a different group. For any specific inquiries about Vina, I recommend contacting that group directly.

      That said, Autogrow is not currently configured to work with custom versions of Vina. It might be possible to modify the source code to accommodate your needs. Alternatively, if you are looking for a docking program that allows for custom scoring functions, you might consider exploring Smina. Smina is based on Vina but offers the flexibility to incorporate custom scoring functions.

      I hope this information helps! Thanks again for your interest.

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