Computational chemists work closely with synthetic medicinal chemists, biologists, people working in drug metabolism and structural biology as part of a project team.

Chemists working in computational chemistry/cheminformatics use software to design virtual molecules to study their structures and how they might interact with the target proteins. They will work closely with life scientists working in bioinformatics and clinical informatics and with computer programmers to develop improved modelling and simulation techniques.

Computer aided drug design

Computers are used to help design a drug which is likely to work against a particular disease. The shape of the molecule in three dimensions can be obtained from X-ray crystallography and NMR spectroscopy and then compared to the shape of the receptor site where the molecule needs to act.

Changes can be made to the virtual molecule to improve its likely action and to minimise possible side effects.

These techniques of structure-based drug design help chemists discover, improve or study compounds that might become effective medicines.

Last modified: 20 October 2023

Last reviewed: 20 October 2023