11524 IUPAC Gold Book - test set 10.1351/goldbook.11524 11524 current 1 The set of molecules not used in any way to devise a computational model but instead are used to test its predictivity. 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. prediction set https://goldbook.iupac.org//terms/view/11493 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) https://goldbook.iupac.org/terms/view/11524/html https://goldbook.iupac.org/terms/view/11524/json https://goldbook.iupac.org/terms/view/11524/plain Citation: 'test set' in IUPAC Compendium of Chemical Terminology, 5th ed. International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. 10.1351/goldbook.11524 The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International (https://creativecommons.org/licenses/by-sa/4.0/) for individual terms. If you are interested in licensing the Gold Book for commercial use, please contact the IUPAC Executive Director at executivedirector@iupac.org . The International Union of Pure and Applied Chemistry (IUPAC) is continuously reviewing and, where needed, updating terms in the Compendium of Chemical Terminology (the IUPAC Gold Book). Users of these terms are encouraged to include the version of a term with its use and to check regularly for updates to term definitions that you are using. 2026-05-12T03:03:43+00:00