Some weeks ago six people were hospitalized (one dead) after receiving a trial treatment of a new drug (BIA-10-2474), they were participating in a clinical trial. Some researchers have questioned the design of this fatal clinical trial. Ignoring the fact of a possible mistake on the trial design and, although there is an important lack of information, it is possible that the fatal result of the trial is due to off target. It means, the candidate molecule binds an unexpected target.

We are not experts on clinical trials and we will not question the design of this trial. But we are used to work in new molecules design using our computational methods and experience. One of the most common steps on this design is to run a virtual profiling, a target prediction, that allows researchers to know which proteins could be hit by their molecule.

A profiling (or screening) can be also done (must be done!) in a laboratory, but with serious time and budget limitations. Using computational approaches, we can make predictions, for example, against almost 9,000 protein targets in only some hours. This time and effort scale is not reachable by classical experimental methods.

Although it is still necessary to validate and complement computational predictions with experimental processes in the laboratory, adoption of computational techniques support researchers to ensure safety and to accelerate drug development process. This combination can help companies to develop better drugs to fight against health challenges like cancer or neurodegenerative disorders ensuring the safety of these news treatments, once they are on the market and also during its development.

At Mind the Byte we have done some virtual predictions with BIA-10-2474, results are not curated enough to make them totally open and public but if you want them, please, let us to know.