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. 2019 Dec 4;29(1):76–86. doi: 10.1002/pro.3732

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© 2019 The Authors. Protein Science published by Wiley Periodicals, Inc. on behalf of The Protein Society.

This is an open access article under the terms of the http://creativecommons.org/licenses/by/4.0/ License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.

PMC Copyright notice

Pharmmaker workflow for constructing pharmacophore models (PMs), in conjunction with druggability simulations (DruGUI) and virtual screening (Pharmit). Pharmmaker uses as input the druggable sites predicted by DruGUI, developed for generating druggability trajectories and identifying druggable hot spots (blue box). The output from DruGUI is used by Pharmmaker (Steps 2–5; yellow box), to release a PM that is used (in Step 6) for virtual screening (VS) of libraries of compounds using Pharmit (green box). See the text for a detailed description of each step