. Author manuscript; available in PMC: 2018 Sep 11.

Published in final edited form as: J Chem Inf Model. 2017 Jan 9;57(1):36–49. doi: 10.1021/acs.jcim.6b00625

Table 7.

Regression Statistics of Best Performing SVR Models for Each Property

Property	Variables	10-Fold Cross Validation				R² for Test Set	RMSE for Test Set
		Q²		RMSEcv
		Mean	Interval	Mean	Interval
log P	600 bits + MW	0.932	0.926–0.935	0.478	0.428–0.558	0.935	0.451
log S	350 bits + MW + log P	0.928	0.921–0.936	0.580	0.487–0.666	0.939	0.542
log	200 bits + MW + log P	0.863	0.851–0.877	0.465	0.361–0.525	0.885	0.444
BCF
BP	400 bits + MW	0.955	0.941–0.968	17.98	14.30–20.64	0.965	15.63
MP	500 bits + MW + BP	0.824	0.812–0.831	41.41	38.37–45.29	0.826	39.14
log VP	350 bits + MW + BP	0.929	0.915–0.939	0.975	0.806–1.080	0.946	0.810