1. Computational Science Laboratory, Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB), Carrer del Dr. Aiguader 88, 08003, Barcelona, Spain
2. Acellera, Barcelona Biomedical Research Park (PRBB), Carrer del Dr. Aiguader 88, 08003, Barcelona, Spain
3. Global Discovery Chemistry, Novartis Institutes for Biomedical Research, 250 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States
4. Department of Mathematics and Computer Science, Freie Universität Berlin, Takustr. 9, 14195 Berlin, Germany
5. Institució Catalana de Recerca i Estudis Avançats (ICREA), Passeig Lluis Companys 23, 08010 Barcelona, Spain