Table 4.

Average Q ² and RMSE values obtained by the LOO cross validation (W=20 kcal/mol and λ=0.0002) and 4‐fold cross validation (W=20 kcal/mol and λ=0.005) tests of the docking‐score QSAR model with various N for all 107 proteins.

Nσ	Total no. of compounds	LOO cross validation		4‐fold cross validation
		Q2	RMSE (kcal/mol)	Q2	RMSE (kcal/mol)
0.2σ	35050	0.762	0.919	0.678	1.132
0.4σ	35736	0.763	0.913	0.680	1.134
0.5σ	36249	0.763	0.915	0.679	1.133
0.6σ	36804	0.758	0.918	0.678	1.136
0.8σ	38124	0.760	0.913	0.685	1.117
σ	44063	0.704	1.052	0.645	1.192
2σ	45549	0.694	1.079	0.631	1.220
3σ	45650	0.693	1.084	0.631	1.223