In silico drug discovery refers to the use of computational methods and computer simulations to discover and design new drugs. It involves the application of various computational tools, algorithms, and databases to analyse and predict the interactions between drug molecules and biological targets.
Through in silico techniques, researchers can expedite the drug discovery process by virtually screening large databases of compounds to identify potential drug candidates. Computer modelling and simulation enable the prediction of a drug molecule's behaviour, such as its binding affinity to a target protein or its metabolic stability.
In silico drug discovery also aids in the optimization of drug candidates by predicting their pharmacokinetic properties, toxicity profiles, and potential side effects. These predictions help researchers prioritize and focus on the most promising drug candidates, saving time and resources in the laboratory.