Chemical Forums

Specialty Chemistry Forums => Biochemistry and Chemical Biology Forum => Topic started by: Babcock_Hall on June 19, 2020, 09:09:49 AM

Title: Optimizing a ligand through docking
Post by: Babcock_Hall 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.

Title: Re: Optimizing a ligand through docking
Post by: Babcock_Hall 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.