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publications
New Genes and Functional Innovation in Mammals
Published in Genome biology and evolution, 2017
Recommended citation: Luis Villanueva-Cañas J, Ruiz-Orera J, Agea MI, Gallo M, Andreu D, Albà MM. New Genes and Functional Innovation in Mammals. Genome Biol Evol. 2017 Jul 1;9(7):1886-1900. https://academic.oup.com/gbe/article/9/7/1886/3983271
Skin Doctor CP: Conformal Prediction of the Skin Sensitization Potential of Small Organic Molecules
Published in Chemical Research in Toxicology, 2020
Recommended citation: Wilm A, Norinder U, Agea MI, de Bruyn Kops C, Stork C, Kühnl J, Kirchmair J. Skin Doctor CP: Conformal Prediction of the Skin Sensitization Potential of Small Organic Molecules. Chem Res Toxicol. 2021 Feb 15;34(2):330-344. https://pubs.acs.org/doi/10.1021/acs.chemrestox.0c00253
DECIMER.ai: an open platform for automated optical chemical structure identification, segmentation and recognition in scientific publications
Published in Nature Communications, 2023
Recommended citation: Rajan K, Brinkhaus HO, Agea MI, Zielesny A, Steinbeck C. DECIMER.ai: an open platform for automated optical chemical structure identification, segmentation and recognition in scientific publications. Nat Commun 14, 5045 (2023) https://www.nature.com/articles/s41467-023-40782-0
MolGrapher: Graph-based Visual Recognition of Chemical Structures
Published in Inernational Conference on Computer Vision (ICCV), 2023
Recommended citation: Morin L, Danelljan M, Agea MI, Nassar A, Weber V, Meijer I, Staar P, Fisher Y. MolGrapher: Graph-based Visual Recognition of Chemical Structures. IEEE Proceedings ICCV (2023) https://arxiv.org/abs/2308.12234
Chemical space exploration with Molpher: Generating and assessing a glucocorticoid receptor ligand library
Published in Molecular Informatics', 2024
Recommended citation: M. Isabel Agea; Ivan Čmelo; Wim Dehaen; Ya Chen; Johannes Kirchmair; David Sedlák; Petr Bartůněk; Martin Šícho; Daniel Svozil. Chemical space exploration with Molpher: Generating and assessing a glucocorticoid receptor ligand library. Molecular Informatics: Volume 43, Issue 8 (2024) https://onlinelibrary.wiley.com/doi/10.1002/minf.202300316