de novo design

https://doi.org/10.1351/goldbook.11433

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 [Terms] [Paper]
Citation: 'de novo design' 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.11433 RIS BibTex EndNote
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