Table 6.

Experimental and predicted LD₅₀ values for the 20 tested molecules with the largest prediction errors

No.	Structure	Exp.a	Fingerprints	kNN	RF	SVM	RVM	laGP	MPLE	XGBoost	Cons.b
1		5.957	PubchemFP	3.433	3.349	2.772	3.177	2.962	2.889	2.780	3.052
			SubFP	2.286	2.614	2.756	2.534	2.614	2.566	2.533	2.558
2		5.513	PubchemFP	2.590	2.529	2.461	2.694	2.514	2.743	2.638	2.596
			SubFP	2.648	2.574	2.912	2.700	2.787	2.551	2.852	2.718
3		5.658	PubchemFP	3.807	2.838	3.307	3.301	3.742	2.948	2.869	3.259
			SubFP	3.340	2.777	3.070	2.848	2.867	2.733	3.008	2.949
4		5.406	PubchemFP	1.819	2.830	2.371	2.727	2.481	2.801	3.047	2.582
			SubFP	2.976	2.609	2.839	2.637	2.736	2.755	2.662	2.745
5		5.446	PubchemFP	3.057	2.833	2.683	2.789	2.764	2.828	2.991	2.849
			SubFP	3.756	2.974	2.897	2.775	2.842	2.972	2.617	2.976
6		5.310	PubchemFP	2.588	2.595	2.589	2.861	1.843	2.817	2.564	2.551
			SubFP	2.536	2.609	3.427	3.001	2.943	2.912	2.487	2.845
7		5.307	PubchemFP	4.251	3.110	2.705	2.941	3.333	2.797	2.692	3.118
			SubFP	3.171	3.319	3.094	2.487	2.706	2.568	3.074	2.917
8		6.402	PubchemFP	3.136	3.148	2.672	2.915	3.189	3.726	2.868	3.093
			SubFP	4.263	3.692	4.778	4.332	4.084	4.073	3.292	4.073
9		6.159	PubchemFP	3.510	3.481	2.882	3.666	3.407	3.075	3.528	3.364
			SubFP	3.693	3.885	4.097	3.825	3.771	3.496	4.417	3.883
10		5.170	PubchemFP	2.641	2.758	3.202	3.004	3.119	2.816	2.821	2.909
			SubFP	2.944	2.811	3.041	2.976	2.964	2.757	2.999	2.927
11		4.019	PubchemFP	1.302	2.003	2.101	2.018	1.876	2.123	1.960	1.912
			SubFP	1.326	1.871	1.944	1.860	2.030	1.955	1.867	1.836
12		4.780	PubchemFP	2.685	2.642	2.686	2.598	2.793	2.529	2.517	2.636
			SubFP	2.666	2.548	2.980	2.663	2.640	2.454	2.540	2.642
13		4.762	PubchemFP	2.221	2.610	2.278	2.255	2.129	2.719	2.606	2.403
			SubFP	2.861	2.498	2.692	2.854	2.758	2.642	2.563	2.695
14		4.538	PubchemFP	2.284	2.576	2.483	2.533	2.575	2.921	2.165	2.505
			SubFP	2.055	2.570	2.747	2.492	2.433	2.818	2.512	2.518
15		5.006	PubchemFP	2.336	3.003	2.825	2.895	3.046	3.151	2.701	2.851
			SubFP	2.889	2.945	3.324	2.832	2.789	3.357	2.920	3.008
16		5.225	PubchemFP	3.292	3.740	3.101	3.310	3.369	3.088	3.369	3.324
			SubFP	3.580	3.144	3.396	3.200	3.322	2.991	3.153	3.255
17		1.740	PubchemFP	3.764	3.228	2.744	3.348	3.435	2.901	3.180	3.229
			SubFP	4.029	3.657	3.312	3.659	4.052	2.756	4.250	3.674
18		2.140	PubchemFP	4.421	3.509	3.397	3.555	3.886	3.466	3.482	3.674
			SubFP	4.914	3.898	3.355	3.919	4.375	3.246	3.606	3.902
19		0.291	PubchemFP	2.156	2.179	1.847	1.606	2.095	2.113	2.216	2.030
			SubFP	1.923	2.230	1.509	1.760	2.088	2.053	2.192	1.965
20		1.163	PubchemFP	3.159	2.766	2.636	2.635	3.018	2.793	1.973	2.711
			SubFP	3.743	2.757	2.547	2.829	3.033	2.669	2.047	2.804

^aExperimental LD₅₀

^bConsensus prediction