About the Authors
- Sergio Ruiz-Carmona
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Affiliations Departament de Fisicoquímica, Facultat de Farmàcia, Universitat de Barcelona, Barcelona, Spain, Institut de Biomedicina de la Universitat de Barcelona (IBUB), Barcelona, Spain
- Daniel Alvarez-Garcia
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Affiliations Departament de Fisicoquímica, Facultat de Farmàcia, Universitat de Barcelona, Barcelona, Spain, Institut de Biomedicina de la Universitat de Barcelona (IBUB), Barcelona, Spain
- Nicolas Foloppe
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Affiliation Vernalis (R&D) Ltd, Granta Park, Cambridge, United Kingdom
- A. Beatriz Garmendia-Doval
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Affiliation Amper Programas, Madrid, Spain
- Szilveszter Juhos
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Affiliation Omixon Biocomputing, Budapest, Hungary
- Peter Schmidtke
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Affiliation Discngine, Paris, France
- Xavier Barril
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* E-mail: xbarril@ub.edu (XB); roderick.hubbard@york.ac.uk (REB); d.morley@enspiral-discovery.com (SDM)
Affiliations Departament de Fisicoquímica, Facultat de Farmàcia, Universitat de Barcelona, Barcelona, Spain, Institut de Biomedicina de la Universitat de Barcelona (IBUB), Barcelona, Spain, Catalan Institution for Research and Advanced Studies (ICREA), Barcelona, Spain
- Roderick E. Hubbard
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* E-mail: xbarril@ub.edu (XB); roderick.hubbard@york.ac.uk (REB); d.morley@enspiral-discovery.com (SDM)
Affiliations Vernalis (R&D) Ltd, Granta Park, Cambridge, United Kingdom, YSBL, University of York, Heslington, York, United Kingdom
- S. David Morley
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* E-mail: xbarril@ub.edu (XB); roderick.hubbard@york.ac.uk (REB); d.morley@enspiral-discovery.com (SDM)
Affiliations Enspiral Discovery Limited, Cambridge, United Kingdom, Ariana Pharma, Paris, France
Competing Interests
I have read the journal's policy and have the following conflicts: A. Beatriz Garmendia-Doval is a paid employee of Amper Programas. Szilveszter Juhos is a paid employee of Oximon Biocomputing. Peter Schmidtke is a paid employee of Discngine. Roderick E. Hubbard and Nicolas Foloppe are paid employees of Vernalis Ltd. S. David Morley is a paid employee of Enspiral Discovery Limited and Ariana Pharma. This does not alter our adherence to the PLOS policies on sharing data and materials. All other authors have declared that no competing interests exist.
Author Contributions
Conceived and designed the experiments: XB REH SDM. Performed the experiments: SRC DAG ABGD SJ PS XB SDM. Analyzed the data: SRC DAG ABGD SJ PS XB REH SDM. Wrote the paper: XB REH SDM. Programming C++: ABGD SJ SDM. Programming Perl: SDM. Programming Python: DAG. Code Maintenance and sourceforge site maintenance: SRC DAG PS. Contributed to the initial drafting and assessment of the performance of the program: NF REH SDM.