Using AutoGrow 4 to optimize one compund

Computer-Aided Drug Design at the Durrant Lab Forums AutoGrow4 Using AutoGrow 4 to optimize one compund

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    • #16065
      Rocio Riveros

      Hi! I used AutoGrow 3 to grow three fragments derived from a soaking experiment. At that time, only three fragments bind to the site of interest. But only one of them grow using click reactions. Also, with AutoGrow 3 was possible to grow one ligand at at time. Now I want to use AutoGrow 4 to test if those fragments can grow with the new reactions included. It is recommendable to use AutoGrow4 to grow a few molecules? Because in the examples I saw that you use much more than three initial compounds.
      Thank you!
      Best regards

    • #16180
      Jacob Durrant

      Hi Rocío. Very exciting that you’re thinking about applying Autogrow in this way! The Autogrow 4 reaction set is much expanded, so there’s a chance it will be able to grow more of your fragments. It’s definitely worth a try. Autogrow 4 shouldn’t have any problem processing fewer compounds than the number described in the examples. Best of luck!

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