molecular modeling

https://doi.org/10.1351/goldbook.MT06971
Molecular modeling is the investigation of molecular structures and properties using @CT06952@ and graphical visualization techniques in order to provide a plausible three-dimensional representation under a given set of circumstances.
Source:
PAC, 1997, 69, 1137. (Glossary of terms used in computational drug design (IUPAC Recommendations 1997)) on page 1147 [Terms] [Paper]