structure-based design

in drug design
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 @R05326@ (NMR) studies, or from protein homology models.
PAC, 1997, 69, 1137. (Glossary of terms used in computational drug design (IUPAC Recommendations 1997)) on page 1150 [Terms] [Paper]