Adaptive Drug Design. The clinical efficacy and safety of a drug is determined by its activity profile across multiple proteins in the proteome. Therefore methods to rationally design drugs a priori against profiles of multiple proteins would have immense value in drug discovery. However, designing drugs with a specific multi-target profile is a complex and difficult task.
We are exploring new automated methods to discover and rationally design compounds against polypharmacology (multi-target) profiles. This involves developing in silico approaches that mimic the creativity of medicinal chemists by using evolutionary optimization methods. We collaborate with experimentalists to synthesize and test the compounds designed by these algorithms.
The approach can be a useful source of drug leads where multi-target profiles are required to achieve either selectivity over other drug targets or a desired polypharmacology.