About the Authors
- Valerio Ferrario
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Affiliation Laboratory of Applied and Computational Biocatalysis, Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, Trieste (TS), Italy
- Lydia Siragusa
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Affiliation Laboratory for Chemometrics and Molecular Modeling, Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Perugia (PG), Italy
- Cynthia Ebert
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Affiliation Laboratory of Applied and Computational Biocatalysis, Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, Trieste (TS), Italy
- Massimo Baroni
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Affiliation Molecular Discovery Limited, Middlesex, London, United Kingdom
- Marco Foscato
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Affiliation Laboratory of Applied and Computational Biocatalysis, Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, Trieste (TS), Italy
- Gabriele Cruciani
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Affiliation Laboratory for Chemometrics and Molecular Modeling, Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Perugia (PG), Italy
- Lucia Gardossi
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* E-mail: gardossi@units.it
Affiliation Laboratory of Applied and Computational Biocatalysis, Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, Trieste (TS), Italy
Competing Interests
MB is an employee of Molecular Discovery Ltd. There are no patents or products in development to declare. This does not alter the authors’ adherence to all the PLOS ONE policies on sharing data and materials, as detailed online in the guide for authors.
Author Contributions
Conceived and designed the experiments: VF LG LS GC CE. Performed the experiments: VF LS MF. Analyzed the data: VF LS LG GC CE. Contributed reagents/materials/analysis tools: MB LS VF GC. Contributed to the writing of the manuscript: LG VF LS GC. Designed BioGPS software: MB GC.