QSAR study and the hydrolysis activity prediction of three alkaline lipases from different lipase-producing microorganisms

Table 3 Observed and predicted L-A2 activities, physiochemical properties of different Substances from DS 2.1 used for the construction of QSAR models

Substance	*Molecular_Weight*	*CHI_0*	*Dipole_Y*	*Shadow_XYfrac*	*Jurs_FPSA_1*	*LogL-A2* *(Obs)*	*LogL-A2* *(Pred)*	Residual
Training set
1	176.212	9.519	0.059	0.623	0.677	1.161	1.158	0.003
3	885.432	45.786	0.001	0.263	0.896	0.973	0.98	−0.007
4	358.556	18.59	0.135	0.645	0.882	1.288	1.311	−0.023
5	975.639	50.029	−0.166	0.185	0.94	1.403	1.396	0.007
7	214.344	11.356	0.917	0.69	0.901	1.107	1.107	0.005
8	256.424	13.477	0.943	0.677	0.912	0.973	0.995	−0.022
9	270.451	14.184	0.199	0.696	0.918	1.236	1.205	0.031
10	294.472	15.598	0.054	0.438	0.865	1.215	1.207	0.008
12	242.397	12.77	0.223	0.584	0.91	1.344	1.367	−0.023
13	284.477	14.891	0.949	0.677	0.919	1.013	1.002	0.011
14	310.515	16.305	1.094	0.44	0.901	1.068	1.074	−0.006
15	312.53	16.305	0.934	0.534	0.926	1.236	1.215	0.021
Test set
2	322.525	15.525	1.153	0.251	1.332	1.121	1.084	0.037
6	807.32	38.64	−0.077	0.669	0.911	1.427	1.127	0.300
11	184.146	6.813	1.384	0.394	1.392	1.155	1.058	0.097
16	298.504	14.63	0.905	0.696	3.655	1.121	1.191	−0.07

ISSN: 1476-511X