Antoni Caparrós Prize: Progresses on Biocomputing to design new drugs

The Antoni Caparrós Prize was given this year to the close collaboration between UB researchers, led by Professor F. Javier Luque, from the Faculty of Pharmacy and Food Sciences, and the company Pharmacelera. This collaboration has allowed researchers to step forward with new computer tools that enable the design of new drugs for treatments on diseases such as cancer. In particular, the research group Computational Biology and Drug Design of the UB has developed a methodology to develop new molecular describers (that is, quantitative representations of the molecular features that allow researchers to carry out a computational analysis and treatment). Using these new molecular describers, Pharmacelera has developed several tools, such as PharmOSAR and PharmScreen, a couple of softwares that help researchers finding new drugs and which have already been used by some pharmaceutical and biotechnological companies.

These new tools, created by the university-business collaboration, help increase the chances to find new active compounds for the treatment of diseases with big repercussions on the current society. Therefore, this technology, developed by Pharmacelera, allowed the firm Metabostem to improve the properties of their compounds for the treatment of the cancer stem cells. Regarding Oncostellae, a specialized company on the search of molecules for oncology and autoimmune diseases, the new technology served to understand the mechanism of the compounds traded by this firm and to optimize them to improve their efficiency.

UB’s partner in this project, Pharmacelera, is a software company working on the design of drugs, with its head office in Barcelona. It is specialized on high-performance computing in life sciences. In 2016, it was one of the world finalists in the Startup Challenge, called by the international collaborative research group Pistoia Alliance.

The research group Computational Biology and Drug Design of the UB started collaborating with companies in 1998. Since then it kept contact with several companies from the pharmaceutical field, such as NOSCIRA. Moreover, the activity of the group has recently stepped in other areas, especially in the design of new materials, with the company Repsol in this case.

Regarding the awarded transfer, the research group of the UB transferred a methodology to design new molecular describers out of chemical and physical principles involved in solvation processes, which allow researchers interpret the action of drugs in their pharmacological targets. This results in tools for the pharmaceutical industry based on the concept of molecular interaction fields, a consolidated concept in the pharmaceutical field that refers to the ability of a bioactive molecule to create interactions with other molecules.