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. Author manuscript; available in PMC: 2021 Oct 13.
Published in final edited form as: J Chem Theory Comput. 2020 Sep 23;16(10):6377–6382. doi: 10.1021/acs.jctc.0c00543

Figure 5: Comparing predictions among 4 different methods.

Figure 5:

Predicted TOP1 poses for all 30 complexes using AutoDock rigid(AutoDock_Rigid) and flexible receptor (AutoDock_Flex), DOCK and MELD×MD are compared. The success and failure are colored as green and purple respectively. The left-most 10 cases are DOCK successes while the right-most 20 ones are DOCK failures.