Easy way to add a ligand to your ligand-library?

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#1

Hi all,

I was wondering if there was an easy way to add a ligand? Right now I use the tranches.sh and collections.txt file to get a collection of random ligands from the Enamine REAL library, but I also want to include a particular ligand of interest (already in pdbqt format). I was thinking of decompressing a tar.gz file, copying the ligand of interest into the directory, re-zipping the directory into a tar.gz, and then updating the counts of the ligands in the collections.txt file by increasing the count in the respective directory by 1. Will this work? Is there a better way?

Thanks

#2

Hi Janujan,

Yes you could do it this way. You can create your own ligand libraries, and you can find out about the library structure by looking at the already available libraries.

However, with a single ligand, it might be easier to simply dock the ligand manually with the docking program you want to use.

Best,
Christoph

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