Author

Alejandro Martínez León

Saarland UniversityORCID 0009-0005-6162-7303Unclaimed ORCID profile · follow to get notified of new preprints

Biology Disciplines

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Biophysics· 2 Bioinformatics· 1

Signature Assays, Organisms & Methods

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Approach:deep learning· 2 Research Focus:drug response / drug discovery· 2 Approach:Bayesian inference· 1 Approach:machine learning (classical)· 1 Research Focus:software / tool· 1 Approach:statistical model· 1

Frequent Co-Authors

Jochen S. HubiD· 3 shared Lucas AnderseniD· 2 shared Andrea VolkameriD· 1 shared Andreas M. KanyiD· 1 shared Anna K. H. HirschiD· 1 shared Dietrich KlakowiD· 1 shared Gwenaëlle JézéqueliD· 1 shared Max Rausch-DupontiD· 1 shared

Activity by Year

2026-2026 · peak 3/yr

Co-Author Collaboration Network

9 top collaborators · 20 mutual co-author links

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3 shared papersBiophysics

Jochen S. HubORCID

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3 papers

Recent·Most cited

BiophysicsbioRxivPreprintOct 13, 2026

Prospective discovery of LasB inhibitors by integrating generative design, free energy ranking, and experimental validation

Alejandro Martínez León, Αγγελική Βγενοπούλου, Gwenaëlle Jézéquel…·Jochen S. Hub

This paper discovers three new nanomolar inhibitors of LasB by combining generative design, free energy calculations, and experimental validation.

DOI 10.64898/2026.10.12.758448

deep learningstatistical model

𝕏 PostBluesky

BiophysicsJournal of Chemical Theory and ComputationPeer-reviewedJan 7, 2026

BindFlow: a free, user-friendly pipeline for absolute binding free energy calculations using free energy perturbation or MM(PB/GB)SA

Alejandro Martínez León, Lucas Andersen, Jochen S. Hub

BindFlow is a Python-based tool for absolute binding free energy calculations using FEP or MM(PB/GB)SA, showing performance comparable to gold standards with lower computational cost for some systems.

3 citationstop 2%

deep learningsoftware / tool

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BioinformaticsDigital DiscoveryPeer-reviewedJan 1, 2026

Accelerating ligand discovery by combining Bayesian optimization with MMGBSA-based binding affinity calculations

Lucas Andersen, Max Rausch-Dupont, Alejandro Martínez León…·Dietrich Klakow

The paper combines Bayesian optimization with MMGBSA-based binding affinity calculations to improve ligand discovery by enhancing compound ranking and recovery rates.

1 citation

Bayesian inferencemachine learning (classical)

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