Structure-based design is a design strategy for new chemical entities
based on the three-dimensional (3D
) structure of the target obtained
by X-ray or nuclear magnetic resonance
) studies, or from
protein homology models.
PAC, 1997, 69, 1137
(Glossary of terms used in computational drug design (IUPAC Recommendations 1997))
on page 1150
IUPAC. Compendium of Chemical Terminology, 2nd ed. (the "Gold Book"). Compiled by
A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997).
XML on-line corrected version: http://goldbook.iupac.org (2006-) created by M. Nic,
J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8. https://doi.org/10.1351/goldbook