Estimation of acute oral toxicity in rat using local lazy learning

Table 2 Performance of our models on the test set using the reference set II (Group II)

Models		“Set_3874”		“Set_2896”		“Set_2583”		“Set_743”
		R²	MAE	R²	MAE	R²	MAE	R²	MAE
LLR	ECFP4	0.513	0.495	0.623	0.439	0.657	0.415	0.867	0.222
	FCFP4	0.481	0.513	0.604	0.457	0.640	0.435	0.818	0.299
	MACCS	0.476	0.511	0.568	0.458	0.610	0.431	0.833	0.282
	DES	0.459	0.525	0.594	0.451	0.633	0.428	0.824	0.259
	LLR_consensus	0.608	0.420	0.711	0.371	0.743	0.354	0.908	0.186
SA	ECFP4	0.519	0.498	0.610	0.468	0.634	0.457	0.731	0.400
	FCFP4	0.492	0.513	0.593	0.481	0.619	0.470	0.716	0.438
	MACCS	0.484	0.517	0.573	0.485	0.608	0.470	0.745	0.397
	DES	0.472	0.522	0.576	0.477	0.610	0.462	0.745	0.361
	SA_consensus	0.577	0.452	0.664	0.424	0.690	0.416	0.779	0.365
SR	ECFP4	0.551	0.475	0.650	0.438	0.676	0.424	0.834	0.319
	FCFP4	0.520	0.495	0.627	0.458	0.656	0.444	0.772	0.391
	MACCS	0.494	0.510	0.585	0.476	0.621	0.460	0.765	0.381
	DES	0.473	0.521	0.576	0.477	0.610	0.461	0.747	0.360
	SR_consensus	0.593	0.442	0.683	0.411	0.710	0.402	0.825	0.330
GP	ECFP4	0.587	0.436	0.684	0.391	0.709	0.375	0.928	0.161
	FCFP4	0.547	0.462	0.659	0.413	0.694	0.394	0.844	0.278
	MACCS	0.489	0.493	0.585	0.451	0.630	0.428	0.845	0.292
	DES	0.501	0.494	0.610	0.445	0.647	0.426	0.817	0.297
	GP_consensus	0.623	0.413	0.717	0.374	0.744	0.362	0.916	0.213
Final_consensus		0.619	0.422	0.712	0.385	0.740	0.374	0.885	0.265

ISSN: 1758-2946