molecular design

https://doi.org/10.1351/goldbook.MT06968
Molecular design is the application of all techniques leading to the discovery of new chemical entities with specific properties required for the intended application.
Source:
PAC, 1997, 69, 1137. (Glossary of terms used in computational drug design (IUPAC Recommendations 1997)) on page 1146 [Terms] [Paper]