Do you need to seed the first generation?

[Maria]

Hi

Do you need to seed the first generations of ligands? Do we have to identify ligands that bind to our binding sites prior to running autogrow or is there a way to get around this?

Thank you,
Maria

[Jacob Durrant]

Hi Maria. Much thanks for your interest in AutoGrow. You will need seed molecules to start AutoGrow, but you could use a seed library of small-molecule fragments that aren’t necessarily known to bind your target of interest. AutoGrow should (hopefully) be able to evolve those initial fragments into compounds with better predicted binding affinities. Hope this helps.

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