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. Author manuscript; available in PMC: 2020 Jun 24.
Published in final edited form as: J Chem Inf Model. 2019 Apr 17;59(6):2509–2515. doi: 10.1021/acs.jcim.8b00905

Figure 4.

Figure 4.

A test of multiple rounds of docking: the case of 3PRS. (A) RMSD with no constraints varies when multiple rounds of docking are performed, and RMSD with one constraint is nearly always lower than that with no constraints. (B) Distribution of RMSDs with no constraints and one constraint. (C) Comparison of RMSD distribution after docking with no constraints and with one constraint. (D) Comparison of lRMSD distribution after docking with no constraints and with one constraint. (E) The relationship between MedusaScore calculated free energy and RMSD. (F) The relationship between MedusaScore calculated free energy and lRMSD.