Introducing computer-aided drug design – a practical guide

Abstract

Abstract

This Practical Guide in the Bringing Bioinformatics into the Classroom series outlines basic computational approaches used in drug discovery. It highlights how bioinformatics can be harnessed to design drug candidates, to predict their affinity for their targets, their fate inside the body, their toxicity and possible side-effects.

Specifically, this Guide introduces bioinformatics tools for designing candidate drug molecules, and for predicting their likely target protein(s) and their drug-like properties. On reading the Guide and completing the exercises, you will be able to:

- design drug-candidate molecules using the structures of known drugs as templates, and dock them to known protein targets;
- compare the protein target-binding strengths of drug candidates with those of known drugs;
- calculate properties of drug candidates and infer whether they need chemical modification to make them more drug-like;
- predict the protein(s) that a drug candidate is likely to target;
- create molecular fingerprints for known drugs, and use these to quantify their similarity.