The science of handling, indexing, archiving, searching, and evaluating information that is specific to chemical structures and is used in data mining, information retrieval, information extraction, and machine learning.
Source: PAC, 2016, 88, 239. 'Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)' on page 243 (https://doi.org/10.1515/pac-2012-1204)