Hi
I am practicing molecular docking using PyRx software. In articles, mostly Gaussian software is used to publish the molecular docking of any compound. Can be publish any molecular docking using PyRx (studying docking) and Discovery studio (studying ligand protein interaction, etc). Infect I am a beginner, and it is difficult to use Gaussian.
Mussarat Jabeen
Yeah absolutely! Gaussian is used for optimizations and theoretical chemical reactivity parameters. As per your concern, you can publish an article using Pyrx-based docking with valid explanations.
Yes we can. We published a paper in which we used pyrx and discovery studio softwares.
https://www.mdpi.com/1422-0067/24/2/1618
There are many articles which have used PyRx for docking and DS for visualization..
Regards
Dear Mussarat Jabeen
Of course, it is possible to publish your docking results from PyRx software, but whenever you use it in your published material, don't forget to mention the original paper that first described the software in your manuscript. In the case of PyRx, you can mention this paper as your reference:
Dallakyan S, Olson AJ. Small-Molecule Library Screening by Docking with PyRx. 2015. pp. 243–250. doi:10.1007/978-1-4939-2269-7_19
This also applies to any software that you use, including Discovery Studio in your case.
Hope this helps!
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