A study of the interaction space of two lactate dehydrogenase isoforms (LDHA and LDHB) and some of their inhibitors using proteochemometrics modeling

Table 2 Internal and external validation metrics for the ensemble PCM models

Parameters	GBM best	RF best	svmRBF Best	EN stacking SVMliner	EN stacking linear	EN greedy	EN stacking SVMRBF	EN stacking enet
\({R}_{CV}^{2}\)	0.90	0.93	0.54	0.90	0.92	–	0.54	0.65
\({RMSE}_{CV}\)	0.34	0.29	1.1	0.37	0.32	0.63	1.1	0.68
\({R}_{test}^{2}\)	0.63	0.66	0.4	0.65	0.65	0.65	0.64	0.65
\({R}_{0\, test}^{2}\)	0.62	0.65	0.11	0.64	0.64	0.64	0.63	0.64
\(Q{}_{1}{}^{2}test\)	0.61	0.65	0.09	0.64	0.64	0.63	0.62	0.64
\(Q{}_{2}{}^{2}test\)	0.61	0.65	0.09	0.64	0.64	0.64	0.64	0.64
\(Q{}_{3}{}^{2}test\)	0.68	0.71	0.24	0.7	0.70	0.7	0.69	0.7
\({RMSE}_{test}\)	0.66	0.62	1.01	0.63	0.63	0.63	0.65	0.63
\(MAE\)	0.505	0.436	0.495	0.492	0.486	0.485	0.509	0.486
\(\frac{\left({R}_{test}^{2}-{R}_{0 \,test}^{2}\right)}{{R}_{test}^{2}} <0.1\)	0.031	0.0151	0.725	0.0158	0.0158	0.0158	0.0156	0.0158
0.85 ≤ k ≤ 1.15	0.982	0.982	0.978	0.982	0.98	0.982	1.002	0.972

ISSN: 2661-801X