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. Author manuscript; available in PMC: 2022 Oct 1.
Published in final edited form as: Nat Protoc. 2021 Sep 24;16(10):4799–4832. doi: 10.1038/s41596-021-00597-z

Fig. 5 ∣. Outline of the procedure for DOCK3.7 virtual ligand discovery campaigns.

Fig. 5 ∣

Collecting and preparing materials (blue) requires obtaining a structure or model and ligand control sets and setting them up for retrospective control calculations (yellow). In each control calculation, modifications may demand returning to a previous step and reoptimizing. In the absence of known actives for robust retrospective analysis, one may jump to testing the prospective performance with a small library. With a final setup, large-scale prospective screening (orange) can proceed, followed by in vitro testing of docking hits (green). The numbers refer to steps described in the Procedure.