Binding Affinity Ranking at the Molecular Initiating Event (BARMIE): An open-source computational pipeline for the rapid screening of chemical interactions with steroid receptors from many species

Fernando Calahorro; Parsa Fouladi; Alessandro Pandini; Matloob Khushi; Yogendra Gaihre; Nic R. Bury

doi:10.1371/journal.pone.0353622

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Open Access

Peer-reviewed

Research Article

Binding Affinity Ranking at the Molecular Initiating Event (BARMIE): An open-source computational pipeline for the rapid screening of chemical interactions with steroid receptors from many species

Fernando Calahorro ,

Contributed equally to this work with: Fernando Calahorro, Parsa Fouladi

Roles Formal analysis, Methodology, Software, Validation, Writing – review & editing

Affiliation University of Southampton, School of Ocean and Earth Science, National Oceanography Centre, European Way, Southampton, United Kingdom
⨯
Parsa Fouladi ,

Contributed equally to this work with: Fernando Calahorro, Parsa Fouladi

Roles Methodology, Software, Writing – review & editing

Affiliation Brunel University of London, College of Engineering, Design and Physical Sciences, Department of Computer Science, Wilfred Brown Building, Uxbridge, United Kingdom
⨯
Alessandro Pandini,

Roles Software, Supervision, Writing – review & editing

Affiliation Brunel University of London, College of Engineering, Design and Physical Sciences, Department of Computer Science, Wilfred Brown Building, Uxbridge, United Kingdom

https://orcid.org/0000-0002-4158-233X

⨯
Matloob Khushi ,

Roles Conceptualization, Funding acquisition, Software, Supervision, Writing – review & editing

* E-mail: matloob.khushi@brunel.ac.uk (MK); n.r.bury@soton.ac.uk (NRB)

Affiliation Brunel University of London, College of Engineering, Design and Physical Sciences, Department of Computer Science, Wilfred Brown Building, Uxbridge, United Kingdom
⨯
Yogendra Gaihre,

Roles Methodology, Validation, Writing – review & editing

Affiliation University of Southampton, School of Ocean and Earth Science, National Oceanography Centre, European Way, Southampton, United Kingdom
⨯
Nic R. Bury

Roles Conceptualization, Funding acquisition, Project administration, Software, Supervision, Writing – original draft

* E-mail: matloob.khushi@brunel.ac.uk (MK); n.r.bury@soton.ac.uk (NRB)

Affiliation University of Southampton, School of Ocean and Earth Science, National Oceanography Centre, European Way, Southampton, United Kingdom

https://orcid.org/0000-0001-6048-6338

⨯

Binding Affinity Ranking at the Molecular Initiating Event (BARMIE): An open-source computational pipeline for the rapid screening of chemical interactions with steroid receptors from many species

Fernando Calahorro,
Parsa Fouladi,
Alessandro Pandini,
Matloob Khushi,
Yogendra Gaihre,
Nic R. Bury

Published: July 15, 2026
https://doi.org/10.1371/journal.pone.0353622
See the preprint

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