Computer-Aided Drug Design at the Durrant Lab › Forums › AutoGrow4 › Possibility to extend to DNA
- This topic has 1 reply, 1 voice, and was last updated 1 year, 10 months ago by Jacob Durrant.
- July 2, 2021 at 3:42 pm #36824Alok Kumar GuptaGuest
We have recently gone through the procedure of Autogrow4. But we have 2 main queries regarding this:
1. Is any demonstration of the whole procedure of Autogrow4 available officially (video or documentation with respect to an example)?
2. Is this specific for protein or could we extend the de novo drug designing to DNA related moieties?
- August 1, 2021 at 4:28 am #40575Jacob DurrantKeymaster
Hi Alok. Much thanks for your interest in AutoGrow4. To answer your question, there unfortunately isn’t a video describing AutoGrow4 use. But here’s some documentation that might help:
By default, I believe AutoGrow4 uses AutoDock Vina for docking under the hood. I don’t know how well Vina performs when using DNA as the receptor, but in principle it might work. At least some folks have tried it: http://www.chem.hope.edu/~discus/muccc/muccc30/MUCCC30-Haugen.pdf
Hope this answer helps. Take care.
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