QSAR and molecular docking studies of isatin and indole derivatives as SARS 3CLpro inhibitors

Soleymani, Niousha; Ahmadi, Shahin; Shiri, Fereshteh; Almasirad, Ali

doi:10.1186/s13065-023-00947-w

BMC Chemistry

Table 2 Statistical parameters of QSAR models for prediction of pIC₅₀

From: QSAR and molecular docking studies of isatin and indole derivatives as SARS 3CL^pro inhibitors

Split	Target function	Set	n	R²	CCC	IIC	Q²	\({\text{Q}}_{{\text{F}}_{1}}^{2}\)	\({\text{Q}}_{{\text{F}}_{2}}^{2}\)	\({\text{Q}}_{{\text{F}}_{3}}^{2}\)	s	MAE	\({r}_{m}^{2}\)	\({\text{C}}_{{\text{R}}_{\text{P}}^{2}}\)
1	TF0	ATRN	25	0.9992	0.9996	0.9225	0.9990				0.030	0.017		0.9663
		PTRN	20	0.9991	0.9855	0.5687	0.9989				0.195	0.159		0.9761
		CAL	16	0.7308	0.8293	0.6755	0.6265	0.6274	0.6027	0.5712	0.762	0.571	0.6807	0.6995
		VAL	20	0.6200	0.7652	0.5845	0.5353				0.7476	0.5390	0.6173
	TF1	ATRN	25	0.9419	0.9701	0.6470	0.9330				0.253	0.211		0.9317
		PTRN	20	0.9470	0.9322	0.5838	0.9343				0.414	0.342		0.9174
		CAL	16	0.9229	0.9173	0.9606	0.9015	0.8788	0.8708	0.8605	0.435	0.364	0.5968	0.9043
		VAL	20	0.8804	0.9235	0.8546	0.8603				0.3770	0.3123	0.8545
2	TF0	ATRN	24	0.9995	0.9997	0.8459	0.9994				0.026	0.018		0.9767
		PTRN	19	0.9995	0.9678	0.9998	0.9994				0.299	0.262		0.9646
		CAL	16	0.6102	0.6710	0.2277	0.5350	0.3128	0.2694	0.4007	0.908	0.656	0.3894	0.5836
		VAL	22	0.7387	0.8535	0.7343	0.6710				0.6126	0.4913	0.7166
	TF1	ATRN	24	0.9407	0.9694	0.6928	0.9300				0.280	0.225		0.9214
		PTRN	19	0.9405	0.9245	0.2175	0.9192				0.423	0.334		0.9240
		CAL	16	0.9044	0.9487	0.9509	0.8773	0.9090	0.9033	0.9206	0.330	0.260	0.7991	0.8963
		VAL	22	0.8258	0.9055	0.6769	0.7964				0.4563	0.3460	0.7153
3	TF0	ATRN	23	0.9995	0.9998	0.9167	0.9994				0.024	0.016		0.9861
		PTRN	20	0.9979	0.9847	0.9990	0.9976				0.209	0.193		0.9506
		CAL	16	0.7578	0.8256	0.7414	0.6978	0.5360	0.5276	0.6404	0.705	0.546	0.6655	0.7177
		VAL	22	0.7342	0.7536	0.4182	0.6885				1.0149	0.7729	0.5618
	TF1	ATRN	23	0.9581	0.9786	0.7529	0.9514				0.221	0.170		0.9430
		PTRN	20	0.9283	0.9419	0.9607	0.9131				0.383	0.316		0.8977
		CAL	16	0.8668	0.9126	0.9310	0.8226	0.7897	0.7858	0.8370	0.475	0.361	0.7721	0.8214
		VAL	22	0.9170	0.9172	0.4932	0.8975				0.5134	0.3963	0.7490
4	TF0	ATRN	24	0.9992	0.9996	0.5998	0.9990				0.030	0.019		0.9765
		PTRN	21	0.9990	0.9679	0.3260	0.9988				0.265	0.193		0.9816
		CAL	16	0.6548	0.7855	0.5333	0.5865	0.6178	0.5361	0.5700	0.747	0.605	0.5882	0.6127
		VAL	20	0.6223	0.7862	0.4861	0.5550				0.7126	0.4863	0.5345
	TF1	ATRN	24	0.9580	0.9786	0.8282	0.9494				0.217	0.168		0.9414
		PTRN	21	0.9569	0.9651	0.4967	0.9447				0.292	0.227		0.9414
		CAL	16	0.8786	0.9322	0.9373	0.8404	0.8795	0.8538	0.8644	0.420	0.343	0.8631	0.8476
		VAL	20	0.8090	0.8887	0.3711	0.7787				0.5356	0.3886	0.7850

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