The process whereby a computer algorithm designs new molecules to meet certain single or multiple criteria, defined by an objective function, for example predicted affinity for a binding site or predicted affinity plus appropriate lipophilicity.
Source: PAC, 2016, 88, 239. 'Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)' on page 245 (https://doi.org/10.1515/pac-2012-1204)