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

Table 2 Observed and predicted L-A1 activities, physiochemical properties of different substances from DS 2.1 used for the construction of QSAR models

Substance	*ALogPMR*	*Molecular_Volume*	*Molecular_PolarSASA*	*Shadow_XYfrac*	*Jurs_PPSA_3*	*Log* L-A1(Obs)	*Log* L-A1(Pred)	Residual
Training set
1	51.297	122.79	49.521	0.623	17.109	1.097	1.084	0.013
3	296.502	793.01	115.261	0.185	58.06	1.389	1.388	0.001
4	77.398	204.42	49.521	0.677	18.406	0.875	0.902	−0.027
5	72.65	194.13	49.521	0.584	18.693	1.283	1.244	0.039
7	272.246	710.35	115.261	0.263	55.106	0.875	0.871	0.004
8	93.287	229.8	49.521	0.438	23.066	1.09	1.092	−0.002
9	103.309	283.66	120.524	0.645	32.625	1.336	1.341	−0.005
10	95.802	251.41	49.521	0.534	21.828	1.124	1.131	−0.007
12	96.919	247.3	49.521	0.44	22.368	1.033	1.057	−0.024
13	63.448	169.09	49.521	0.69	16.925	1.049	1.041	0.008
14	81.852	218.14	49.521	0.696	20.233	1.199	1.228	−0.029
15	86.6	227.4	49.521	0.677	19.962	0.959	0.923	0.036
Test set
2	91.054	239.07	49.521	0.696	21.797	1.158	1.084	0.074
6	102.636	253.81	49.521	0.64	23.527	1.452	1.127	0.325
11	241.29	651.35	115.261	0.394	48.528	1.097	1.058	0.039
16	42.667	111.47	156.026	0.251	27.008	0.987	1.191	−0.204

ISSN: 1476-511X