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
Cite as:
IUPAC. Compendium of Chemical Terminology, 2nd ed. (the "Gold Book"). Compiled by
A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997).
XML on-line corrected version: http://goldbook.iupac.org (2006-) created by M. Nic,
J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8.
https://doi.org/10.1351/goldbook.
