I have conducted virtual screening using Schrödinger on a database of 17,000 molecules. Unfortunately, I cannot use the system with the Schrödinger license at the moment. I am trying to find a way to extract the binding energy from the PoseViewer .pv.maegz file generated by the screening on my local computer without using Schrödinger.
I attempted to convert the .maegz file to .sdf and then extract the binding energy, but this approach did not work. I would greatly appreciate any guidance or suggestions from those who have encountered and resolved a similar issue.
The .maegz is justa a gzip file. Rename it to pv.mae.gz and unzip it. Then convert the resulting .mae file to .sdf and it should work.
Hi Nilanjana Mani , have you tried looking into the csv file that docking generates? It might have your energy values in tabulated format.
Thank you so much Kushal Koirala
Initially, I didn't have the CSV file, but I was able to download the free academic version of Schrödinger and retrieve the CSV file with all the necessary information. Thank you so much for your help.
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