University of Zaragoza - Department of Mechanical Engineering, University of Sheffield - INSIGNEO Institute for in silico Medicine, University of Zaragoza, University of Zaragoza, University of Sheffield - INSIGNEO Institute for in silico Medicine, University of Sheffield - Department of Computer Science, University of Sheffield - INSIGNEO Institute for in silico Medicine, University of Bologna, University of Bologna, Chemotargets SL, Chemotargets SL, Chemotargets SL, AGH University of Science and Technology and University of Zaragoza