Garcia de Lomana M - Search Results

1

In Silico Models to Predict the Perturbation of Molecular Initiating Events Related to Thyroid Hormone Homeostasis.

Garcia de Lomana M, Weber AG, Birk B, Landsiedel R, Achenbach J, Schleifer KJ, Mathea M, Kirchmair J. Garcia de Lomana M, et al. Chem Res Toxicol. 2021 Feb 15;34(2):396-411. doi: 10.1021/acs.chemrestox.0c00304. Epub 2020 Nov 13. Chem Res Toxicol. 2021. PMID: 33185102 Free PMC article.

2

Characterization of the Chemical Space of Known and Readily Obtainable Natural Products.

Chen Y, Garcia de Lomana M, Friedrich NO, Kirchmair J. Chen Y, et al. Among authors: garcia de lomana m. J Chem Inf Model. 2018 Aug 27;58(8):1518-1532. doi: 10.1021/acs.jcim.8b00302. Epub 2018 Aug 1. J Chem Inf Model. 2018. PMID: 30010333

3

ChemBioSim: Enhancing Conformal Prediction of In Vivo Toxicity by Use of Predicted Bioactivities.

Garcia de Lomana M, Morger A, Norinder U, Buesen R, Landsiedel R, Volkamer A, Kirchmair J, Mathea M. Garcia de Lomana M, et al. J Chem Inf Model. 2021 Jul 26;61(7):3255-3272. doi: 10.1021/acs.jcim.1c00451. Epub 2021 Jun 21. J Chem Inf Model. 2021. PMID: 34153183 Free PMC article.

4

Predicting the Skin Sensitization Potential of Small Molecules with Machine Learning Models Trained on Biologically Meaningful Descriptors.

Wilm A, Garcia de Lomana M, Stork C, Mathai N, Hirte S, Norinder U, Kühnl J, Kirchmair J. Wilm A, et al. Among authors: garcia de lomana m. Pharmaceuticals (Basel). 2021 Aug 11;14(8):790. doi: 10.3390/ph14080790. Pharmaceuticals (Basel). 2021. PMID: 34451887 Free PMC article.

5

Studying and mitigating the effects of data drifts on ML model performance at the example of chemical toxicity data.

Morger A, Garcia de Lomana M, Norinder U, Svensson F, Kirchmair J, Mathea M, Volkamer A. Morger A, et al. Among authors: garcia de lomana m. Sci Rep. 2022 May 4;12(1):7244. doi: 10.1038/s41598-022-09309-3. Sci Rep. 2022. PMID: 35508546 Free PMC article.

6

Predicting the Mitochondrial Toxicity of Small Molecules: Insights from Mechanistic Assays and Cell Painting Data.

Garcia de Lomana M, Marin Zapata PA, Montanari F. Garcia de Lomana M, et al. Chem Res Toxicol. 2023 Jul 17;36(7):1107-1120. doi: 10.1021/acs.chemrestox.3c00086. Epub 2023 Jul 6. Chem Res Toxicol. 2023. PMID: 37409673 Free PMC article.

7

Quantitative structure-activity relationships of chemical bioactivity toward proteins associated with molecular initiating events of organ-specific toxicity.

Gadaleta D, Garcia de Lomana M, Serrano-Candelas E, Ortega-Vallbona R, Gozalbes R, Roncaglioni A, Benfenati E. Gadaleta D, et al. Among authors: garcia de lomana m. J Cheminform. 2024 Nov 5;16(1):122. doi: 10.1186/s13321-024-00917-x. J Cheminform. 2024. PMID: 39501321 Free PMC article.

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