Adding Glide workflow to Reinvent4

[AlexMortenson]

Hello all,

I have been using Reinvent4 for several months on a lead discovery project, and I really appreciate its use as a library generator. For my past project, I primarily used Reinvent to generate compounds with desirable properties that we want in the drug (weight, number of rotatable bonds, synthetic accessibility, etc.), then subsequently docked the compounds using Glide to further refine the library. However, I have now moved onto a new target, and I would like to integrate docking scores from Glide into the Reinvent scoring.

I somewhat understand what to add for the Maize scoring component (as shown in the Reinvent4 scoring components example shown here), and I intend to use the Maize workflow from glide.yml (link). However, I don't know what I need to include in the Maize config file. Would it be possible to see some example scripts in order to understand how to successfully set this up?

Thanks, Alex