Computational modelling studies of some 1,3-thiazine derivatives as anti-influenza inhibitors targeting H1N1 neuraminidase via 2D-QSAR, 3D-QSAR, molecular docking, and ADMET predictions

Abdullahi, Mustapha; Uzairu, Adamu; Shallangwa, Gideon Adamu; Mamza, Paul Andrew; Ibrahim, Muhammad Tukur

doi:10.1186/s43088-022-00280-6

Beni-Suef University Journal of Basic and Applied Sciences

Table 4 Y-randomization test of the model descriptors

From: Computational modelling studies of some 1,3-thiazine derivatives as anti-influenza inhibitors targeting H1N1 neuraminidase via 2D-QSAR, 3D-QSAR, molecular docking, and ADMET predictions

Model type	R	R²	Q²(LOO)	Model type	R	R²	Q²(LOO)
Original	0.9588	0.9193	0.8767	Original	0.9588	0.9193	0.8767
Random 1	0.6840	0.4678	0.0498	Random 26	0.2884	0.0832	− 0.4710
Random 2	0.4711	0.2220	− 0.4192	Random 27	0.7986	0.6378	0.2956
Random 3	0.2190	0.0480	− 0.6641	Random 28	0.2870	0.0824	− 0.4902
Random 4	0.5558	0.3089	− 0.2649	Random 29	0.4048	0.1639	− 0.4706
Random 5	0.2217	0.0492	− 0.7146	Random 30	0.5201	0.2705	− 0.1913
Random 6	0.4871	0.2373	− 0.4865	Random 31	0.4476	0.2003	− 0.3614
Random 7	0.4123	0.1700	− 0.5249	Random 32	0.6789	0.4608	0.0217
Random 8	0.4255	0.1811	− 0.5226	Random 33	0.5206	0.2710	− 0.3008
Random 9	0.3584	0.1285	− 0.7647	Random 34	0.4066	0.1653	− 0.3498
Random 10	0.3822	0.1461	− 0.3750	Random 35	0.2158	0.0466	− 0.5317
Random 11	0.5802	0.3366	− 0.2461	Random 36	0.3436	0.1180	− 0.4491
Random 12	0.6829	0.4664	0.1653	Random 37	0.5381	0.2895	− 0.1994
Random 13	0.3048	0.0929	− 0.5982	Random 38	0.1872	0.0351	− 0.7212
Random 14	0.4534	0.2056	− 0.4894	Random 39	0.3764	0.1417	− 0.4775
Random 15	0.5593	0.3128	− 0.2535	Random 40	0.4192	0.1757	− 0.4040
Random 16	0.2342	0.0549	− 0.6505	Random 41	0.4819	0.2322	− 0.4027
Random 17	0.4352	0.1894	− 0.5397	Random 42	0.3246	0.1054	− 0.4438
Random 18	0.3545	0.1256	− 0.4689	Random 43	0.4260	0.1815	− 0.4004
Random 19	0.2646	0.0700	− 0.6156	Random 44	0.5884	0.3462	− 0.0941
Random 20	0.1861	0.0346	− 0.5696	Random 45	0.3674	0.1350	− 0.4138
Random 21	0.4574	0.2092	− 0.4509	Random 46	0.3198	0.1023	− 0.4408
Random 22	0.2850	0.0812	− 0.5281	Random 47	0.3520	0.1239	− 0.4713
Random 23	0.3162	0.1000	− 0.4651	Random 48	0.3749	0.1405	− 0.4282
Random 24	0.5506	0.3031	− 0.2223	Random 49	0.3209	0.1030	− 0.6999
Random 25	0.3291	0.1083	− 0.5492	Random 50	0.4067	0.1654	− 0.6966
Random models parameters
		Average R	0.4228
		Average R²	0.2029
		Average Q²	− 0.3899
		CRp²	0.8300

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