If you wish to learn more...

At the bottom of the page there are two buttons that will help you analyse the docked ligand in far more detail by submitting it to two expert tools used by researchers and that are developed by the SIB Swiss Institute of Bioinformatics.

Although those tools are not pedagogic instruments, they are included in the "To learn more..." section of the Drug Design Workshop because they cover other aspects of drug design. SwissTargetPrediction and SwissADME can be useful to the Drug Design Workshop users, when guided by a specialists in the field or by an educator previously trained on these specific topics.

SwissTargetPrediction is a tool used to predict therapeutic (or toxic) protein targets for a molecule. The predictions are made based on the resemblance (chemical similarity) between the query molecule and molecules that have been tested experimentally and that are active on a given protein. This approach is thus based on the assumption that if two small molecules are very similar, they are likely to be active on the same protein target. Such a prediction is important to ensure a molecule's specificity for the primary therapeutic target and to predict undesirable side effects. It is also a mean of searching for novel potetial application of existing drug (a process known as drug repurposing).

The SwissADME tool includes a whole series of models which evaluate whether a molecule has a chance of reaching its protein target in an organism - with regards to absorption, distribution, metabolism and excretion (ADME). This tool can also be used to optimize the physical and chemical properties of the molecule so that it can ultimately become a drug which could be administered orally (as pills, capsules, mixture, etc.).