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Topic: Optimizing a ligand through docking  (Read 2346 times)

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Offline Babcock_Hall

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Optimizing a ligand through docking
« on: June 19, 2020, 09:09:49 AM »
We are doing some covalent docking studies.  Now that we have the results, how do we go about improving our compounds to bind more strongly?  Is it done intuitively or is there a systematic way to work?  I am a docking neophyte.
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Offline Babcock_Hall

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Re: Optimizing a ligand through docking
« Reply #1 on: July 20, 2020, 03:15:30 PM »
I am still working my way through this topic, including the jargon.  I have some articles now on hit-to-lead optimization.
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