validation set

https://doi.org/10.1351/goldbook.11531
The molecules not used to devise a computational model but instead are used during model development to test for possible over-fitting as seen when additional properties are added to a model but the predicted potencies of the validation set become less accurate.
Source:
PAC, 2016, 88, 239. (Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)) on page 259 [Terms] [Paper]
Citation: 'validation set' in IUPAC Compendium of Chemical Terminology, 5th ed. International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. https://doi.org/10.1351/goldbook.11531 RIS BibTex EndNote
Div. VIITextXMLJSON