06960 IUPAC Gold Book - drug design 10.1351/goldbook.DT06960 DT06960 current 1 Drug design includes not only ligand design, but also pharmacokinetics and toxicity, which are mostly beyond the possibilities of structure- and/or computer-aided design. Nevertheless, appropriate chemometric tools, including experimental design and multivariate statistics, can be of value in the planning and evaluation of pharmacokinetics and toxicological experiments and results. Drug design is most often used instead of the correct term 'Ligand Design'. Drug https://goldbook.iupac.org/terms/view/D01863 multivariate statistics https://goldbook.iupac.org/terms/view/MT06974 pharmacokinetics https://goldbook.iupac.org/terms/view/PT06835 toxicity https://goldbook.iupac.org/terms/view/T06414 PAC, 1997, 69, 1137. 'Glossary of terms used in computational drug design (IUPAC Recommendations 1997)' on page 1142 (https://doi.org/10.1351/pac199769051137) https://goldbook.iupac.org/terms/view/DT06960/html https://goldbook.iupac.org/terms/view/DT06960/json https://goldbook.iupac.org/terms/view/DT06960/plain Citation: 'drug design' 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.DT06960 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. 2026-05-10T04:29:52+00:00