Possibility to extend to DNA

[Alok Kumar Gupta]

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?

[Jacob Durrant]

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:

https://git.durrantlab.pitt.edu/jdurrant/autogrow4/-/blob/4.0.3/README.md

https://git.durrantlab.pitt.edu/jdurrant/autogrow4/-/blob/4.0.3/tutorial/TUTORIAL.md

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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