. Author manuscript; available in PMC: 2022 May 15.

Published in final edited form as: Bioorg Med Chem Lett. 2021 Mar 10;40:127930. doi: 10.1016/j.bmcl.2021.127930

Table 3.

Cross-validation (q²) of machine learning models.

Cross-validated regression (q²)	Log(P*MW^−0.5)	logP	logDMW	HB DONOR	logD	TPSA	Log(P*MW^−0.5) HB DONOR	Log(P*MW^−0.5) TSPA	logP HB DONOR	logP TPSA
KNN	0.5	0.476	−0.024	0.423	−0.052	0.688	0.718	0.666	0.725	0.666
SVM	0.354	0.326	0.233	0.178	0.149	−0.636	0.639	0.549	0.62	0.549
NN	0.429	0.386	0.185	0.41	0.153	0.686	0.688	0.704	0.68	0.689
LR	0.39	0.347	0.237	0.286	0.177	−0.38	0.622	0.475	0.618	0.467