The set of molecules not used in any way to devise a computational model but instead are used to test its predictivity.
Note: A test set differs from a
prediction set in that the molecules and their associated activities may be derived from a source other than that from which the model was derived, for example, compounds tested after the model was developed.
Source:
PAC, 2016, 88, 239. 'Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)' on page 258 (https://doi.org/10.1515/pac-2012-1204)