Computational chemistry is a discipline using mathematical methods for the calculation of molecular properties or for the simulation of molecular behaviour. It also includes,
e.g., synthesis planning, database searching, combinatorial library manipulation.
Source:
PAC, 1997, 69, 1137. 'Glossary of terms used in computational drug design (IUPAC Recommendations 1997)' on page 1141 (https://doi.org/10.1351/pac199769051137)