Table 8.

E_cal% vs. E_exp% obtained by PLS, PCR, ANN and CV models, proposed for DFT-B3LYP/6-31G∗∗ along with the residual error (RE).

Inhibitor	Ci/M	IEexp%	IEcal% Training set			IEcal%	Residual Error (RE)
			PLS	PCR	ANN	CV	RE.-PLS	RE.-PCR	RE.-ANN
P1	0.5. 10−3	17.70	40.49	19.87	23.56	21.48	-22.79	-2.17	-5.86
P3	0.5. 10−3	98.50	91.20	98.11	87.86	86.82	7.30	0.39	10.64
P4	2.8. 10−3	69.05	76.70	71.13	73.43	66.00	-7.65	-2.08	-4.38
P5	2.3. 10−3	82.42	78.79	81.03	78.23	75.19	3.63	1.39	4.19
P6	2.2. 10−3	83.04	84.82	87.36	86.59	89.59	-1.78	-4.32	-3.55
P7	1.10–3	81.10	68.33	73.89	77.21	76.78	12.77	7.21	3.89
P8	1.10–3	97.00	90.19	97.40	93.97	94.83	6.81	-0.40	3.03
P9	1.10–3	91.00	88.23	92.59	87.74	87.10	2.77	-1.59	3.26
P11	1.10–3	93.00	95.41	93.00	90.41	88.51	-2.41	0.00	2.59
P12	1.10–4	90.00	93.76	90.73	95.40	97.52	-3.76	-0.73	-5.40
P13	1.10–4	65.00	63.79	64.15	62.98	63.49	1.21	0.85	2.02
P14	1.10–4	87.00	84.26	92.83	93.57	95.00	2.74	-5.83	-6.57
P17	2.2. 10−3	95.84	89.79	98.49	96.84	96.04	6.05	-2.65	-1.00
P18	2.2. 10−3	95.67	88.99	90.75	91.00	92.64	6.68	4.92	4.67
P19	2.1. 10−3	72.64	77.09	73.68	73.49	75.69	-4.45	-1.04	-0.85
P20	2.1. 10−3	85.20	82.01	82.85	83.04	83.00	3.19	2.35	2.16
P21	1.10–4	90.20	88.30	86.53	87.95	86.31	1.90	3.67	2.25

RE.-PLS: Residual error between E_exp % and E_cal % obtained by using PLS.

RE.-PCR: Residual error between E_exp % and E_cal % obtained by using PCR.

RE.-ANN: Residual error between E_exp % and E_cal % obtained by using ANN.