Ex Scientia: Commercialising Multi-Target Drug Design

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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 polypharmacology profiles of multiple proteins would have immense value in drug discovery. We have developed and experimentally validated a new approach for the discovery of ligands, by automatically designing compounds by evolution. The design method has been tested with the synthesis of 40 novel compounds and the assaying of 800 ligand-target predictions, of which 75% were confirmed correct. We propose to commercialise the algorithm into an innovative drug discovery platform. In particular we propose to scale the algorithm onto a cloud computing infrastructure to identify a portfolio of multi-target drug design opportunities. In addition we propose to extend the validation data of the algorithm from GPCR to kinase polypharmacology predictions.