Table 1 Summary of the original protein structures along with the clustered MD forms used for identifying best-performing workflow.

Cluster	Number of models in the cluster	MOE		FlexX		Pocket score
Cluster	Number of models in the cluster	AUC	Optimum score cutoff	AUC	Optimum score cutoff	Pocket score
2JFZ-crystal structure	—	0.43	−6.55	0.73	−16.06	1.72
2JFZclstr0	87 of 256	0.48	−8.67	0.88	−19.95	4.64
2JFZclstr1	43 of 256	0.86	−7.37	0.83	−17.76	4.42
2JFZclstr2	19 of 256	0.56	−7.60	0.76	−20.09	1.03
2JFZclstr3	18 of 256	0.64	−7.18	0.97	−20.86	3.95
2JFZclstr4	14 of 256	0.60	−7.42	0.88	−19.28	3.96
2JFZclstr5	13 of 256	0.60	−7.65	0.87	−19.26	2.29
2JFZavg	—	0.705	−7.57	0.85	−19.03	3.64
2JFZlowE	—	0.40	−8.46	0.78	−17.21	0.99
4B1F-crystal structure	—	0.83	−7.40	0.62	−6.74	1.36
4B1Fclstr0	73 of 229	0.72	−7.48	0.68	−15.10	3.57
4B1Fclstr1	36 of 229	0.73	−7.42	0.57	−18.81	3.33
4B1Fclstr2	34 of 229	0.75	−7.33	0.53	−17.13	0.76
4B1Fclstr3	29 of 229	0.67	−7.55	0.68	−18.26	2.92
4B1Favg	—	0.67	−7.66	0.70	−14.34	3.20
4B1FlowE	—	0.69	−7.24	0.45	−24.98	2.32

AUC represents area under the curve in the plot after ROC analysis. Optimum score cutoff indicated the threshold value used in ROC analysis. Pocket score as obtained after performing pocket analysis in Molecular Operating environment.

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