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. Author manuscript; available in PMC: 2022 Jan 12.
Published in final edited form as: J Chem Theory Comput. 2020 Dec 8;17(1):302–314. doi: 10.1021/acs.jctc.0c00752

Figure 5:

Figure 5:

Adding restraints with NCMC and MolDarting requires additional consideration. When restraints are used alongside NCMC and MolDarting, it’s necessary to take into account several additional factors, which are illustrated by this flowchart and elaborated further in Section 2.2.