Table 1.

Description of QSAR/QSPR datasets

Data Set	Description	Size	# of active compound	Task
Lipophilicity	Octanol/water distribution coefficient	4200		Regression
FreeSolv	Experimental measured solvation energy (kcal/mol)	642		Regression
HIV	Inhibition of HIV replication	41,127	1443	Classification
BBBP	Ability to penetrate the blood–brain barrier	2039	1560	Classification