About the Authors

Tatiana Radchenko

Contributed equally to this work with: Tatiana Radchenko, Ismael Zamora

Roles Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Software, Validation, Visualization, Writing – original draft, Writing – review & editing

tatiana.radchenko01@estudiant.upf.edu (TR); ismael.zamora@leadmolecular.com (IZ)

Affiliations Pompeu Fabra University, Barcelona, Spain, Lead Molecular Design, S. L, Sant Cugat del Vallés, Spain

Fabien Fontaine

Roles Investigation, Software, Writing – review & editing

‡ These authors also contributed equally to this work.

Affiliation Lead Molecular Design, S. L, Sant Cugat del Vallés, Spain

Luca Morettoni

Roles Methodology, Software, Writing – review & editing

‡ These authors also contributed equally to this work.

Affiliation Molecular Discovery Ltd, London, United Kingdom

Ismael Zamora

Contributed equally to this work with: Tatiana Radchenko, Ismael Zamora

Roles Conceptualization, Funding acquisition, Methodology, Project administration, Supervision, Validation, Writing – review & editing

tatiana.radchenko01@estudiant.upf.edu (TR); ismael.zamora@leadmolecular.com (IZ)

Affiliations Pompeu Fabra University, Barcelona, Spain, Lead Molecular Design, S. L, Sant Cugat del Vallés, Spain

Competing Interests

Luca Morettoni is employed by Molecular Discovery Ltd. There are no patents. This does not alter our adherence to all the PLOS ONE policies on sharing data and materials. WebMetabase is a marketed product of the Molecular Discovery Ltd. But the functionality described in the article and the algorithm described is not a part of the marketed product. Described algorithm was developed as a part of the research PhD project. Luca Morettoni was participating only in development of the algorithm as a consultant programmer and did not have any additional role in the study design, data collection and analysis, decision to publish, or preparation of the manuscript. This does not alter our adherence to all the PLOS ONE policies on sharing data and materials. Tatiana Radchenko, Fabien Fontaine, Ismael Zamora are employed by Lead Molecular Design S.L. There are no patents. This does not alter our adherence to all the PLOS ONE policies on sharing data and materials. The functionality described in the article and the algorithm described is not a part of the marketed product. Described algorithm was developed as a part of the research PhD project. This does not alter our adherence to all the PLOS ONE policies on sharing data and materials.