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.
PAC, 1997, 69, 1137. 'Glossary of terms used in computational drug design (IUPAC Recommendations 1997)' on page 1141 (https://doi.org/10.1351/pac199769051137)