1. Barcelona Supercomputing Center (BSC), 08034 Barcelona, Spain
2. Department of Biochemistry and Physiology, School of Pharmacy and Food Sciences, Universitat de Barcelona (UB), 08028 Barcelona, Spain
3. Nostrum Biodiscovery S.L., 08029 Barcelona, Spain
4. Institució Catalana de Recerca i Estudis Avançats (ICREA), 08010 Barcelona, Spain