Table 3.

External validation of equation 1

Name	pIC50	MATS4e	GATS5e	SpMax4_Bhs	RDF150u	Ypred	Ypred-Yobs
23	5.1203	−0.1068	0.8685	3.9563	5.5912	4.9935	0.1268
24	5.1062	−0.1214	0.8301	3.9563	4.7605	4.9494	0.1568
27	5.2027	−0.1666	0.9511	3.8468	6.6068	4.7426	0.4601
33	4.5882	−0.1687	0.8792	3.8317	0.8057	4.4399	0.1483
35	4.2447	−0.1646	0.9304	3.8245	0.0040	4.2702	−0.0255
36	4.7537	−0.1093	0.8139	3.9606	1.24E-28	4.6337	0.1199
37	4.5769	−0.1197	0.8164	3.9607	0.3669	4.6078	−0.0309
38	4.4583	−0.1590	0.9474	3.7874	1.90E-17	4.3050	0.1533
39	4.6570	−0.1725	0.9504	3.7880	1.6951	4.3798	0.2772
6	4.6407	−0.1135	0.7806	3.9553	4.89E-47	4.7065	−0.0658
7	4.0286	−0.1231	0.8095	3.9553	2.53E-33	4.5857	−0.5571
8	4.5252	−0.1680	0.8066	3.9661	0.9960	4.4381	0.0871