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From: Markus M. <me...@gm...> - 2020-07-06 22:58:07
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Hello all: I am interested to conduct some tethered docking experiments with rDock and I found Peter’s blog about tethered docking in rDock: https://www.discngine.com/blog/2019/6/6/tethered-minimization-of-small-molecules-with-rdkit-towards-tethered-docking-on-proteins-with-rdock <https://www.discngine.com/blog/2019/6/6/tethered-minimization-of-small-molecules-with-rdkit-towards-tethered-docking-on-proteins-with-rdock> So, with this I know how to conduct the tethered docking. However, I have some issues to understand what to expect from these calculations. No matter what tethering options I choose (options taken form Tim’s question linked below) all of my docking results shift quite a bit relative to my core. I found a question regarding tethered docking was asked recently by Tim: https://sourceforge.net/p/rdock/mailman/rdock-list-def/thread/f51ced34-6fe8-204d-64e3-49703afdfc9a%40gmail.com/#msg36997946 <https://sourceforge.net/p/rdock/mailman/rdock-list-def/thread/f51...@gm.../#msg36997946> But it does not exactly answer my question. My questions is: Is it possible to enforce the coordinates of my template on my compounds with tethered docking and remove those docking poses which have some steric clashes with the binding site residues? Best, Markus |