Table 3 Open in new tab Comparison of...

PDB ID	Target	AUC
2hwo	cSrc	0.736	0.677	0.626	0.780
2hwp	cSrc	0.756	0.804	0.873	0.858
2qlq	cSrc	0.878	0.802	0.835	0.825
2qq7	cSrc	0.753	0.732	0.824	0.836
3lok	cSrc	0.785	0.956	0.816	0.864
2j5e	EGFR	0.888	0.862	0.955	0.950
2j5f	EGFR	0.845	0.764	0.842	0.829
2jiv	EGFR	0.701	0.942	0.906	0.941
3ika	EGFR	0.875	0.614	0.735	0.701
3v6s	JNK	0.758	0.448	0.395	0.428
Average	0.798	0.760	0.781	0.801

PDB ID	Target	AUC
2hwo	cSrc	0.736	0.677	0.626	0.780
2hwp	cSrc	0.756	0.804	0.873	0.858
2qlq	cSrc	0.878	0.802	0.835	0.825
2qq7	cSrc	0.753	0.732	0.824	0.836
3lok	cSrc	0.785	0.956	0.816	0.864
2j5e	EGFR	0.888	0.862	0.955	0.950
2j5f	EGFR	0.845	0.764	0.842	0.829
2jiv	EGFR	0.701	0.942	0.906	0.941
3ika	EGFR	0.875	0.614	0.735	0.701
3v6s	JNK	0.758	0.448	0.395	0.428
Average	0.798	0.760	0.781	0.801

Table 3

Comparison of the AUC in virtual screening by HCovDock and the three scoring schemes of CovDock on 10 protein receptors, where the results of CovDock are taken from the literature [32].

PDB ID	Target	AUC
		HCovDock	CovDock-pre^a	CovDock-post^b	CovDock-average^c
2hwo	cSrc	0.736	0.677	0.626	0.780
2hwp	cSrc	0.756	0.804	0.873	0.858
2qlq	cSrc	0.878	0.802	0.835	0.825
2qq7	cSrc	0.753	0.732	0.824	0.836
3lok	cSrc	0.785	0.956	0.816	0.864
2j5e	EGFR	0.888	0.862	0.955	0.950
2j5f	EGFR	0.845	0.764	0.842	0.829
2jiv	EGFR	0.701	0.942	0.906	0.941
3ika	EGFR	0.875	0.614	0.735	0.701
3v6s	JNK	0.758	0.448	0.395	0.428
Average		0.798	0.760	0.781	0.801

PDB ID	Target	AUC
		HCovDock	CovDock-pre^a	CovDock-post^b	CovDock-average^c
2hwo	cSrc	0.736	0.677	0.626	0.780
2hwp	cSrc	0.756	0.804	0.873	0.858
2qlq	cSrc	0.878	0.802	0.835	0.825
2qq7	cSrc	0.753	0.732	0.824	0.836
3lok	cSrc	0.785	0.956	0.816	0.864
2j5e	EGFR	0.888	0.862	0.955	0.950
2j5f	EGFR	0.845	0.764	0.842	0.829
2jiv	EGFR	0.701	0.942	0.906	0.941
3ika	EGFR	0.875	0.614	0.735	0.701
3v6s	JNK	0.758	0.448	0.395	0.428
Average		0.798	0.760	0.781	0.801

^aCovDock-pre refers to the Glide score for the pre-reactive binding mode. ^bCovDock-post refers to the Glide score for the post-reactive binding mode. ^cCovDock-average refers to the average Glide scores for the pre- and post-reactive binding modes.

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