Hirte S - Search Results

1

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: hirte s. Pharmaceuticals (Basel). 2021 Aug 11;14(8):790. doi: 10.3390/ph14080790. Pharmaceuticals (Basel). 2021. PMID: 34451887 Free PMC article.

2

NP-Scout: Machine Learning Approach for the Quantification and Visualization of the Natural Product-Likeness of Small Molecules.

Chen Y, Stork C, Hirte S, Kirchmair J. Chen Y, et al. Among authors: hirte s. Biomolecules. 2019 Jan 24;9(2):43. doi: 10.3390/biom9020043. Biomolecules. 2019. PMID: 30682850 Free PMC article.

3

Maximizing the Performance of Similarity-Based Virtual Screening Methods by Generating Synergy from the Integration of 2D and 3D Approaches.

Fan N, Hirte S, Kirchmair J. Fan N, et al. Among authors: hirte s. Int J Mol Sci. 2022 Jul 13;23(14):7747. doi: 10.3390/ijms23147747. Int J Mol Sci. 2022. PMID: 35887097 Free PMC article.

4

Development and Experimental Validation of Regularized Machine Learning Models Detecting New, Structurally Distinct Activators of PXR.

Hirte S, Burk O, Tahir A, Schwab M, Windshügel B, Kirchmair J. Hirte S, et al. Cells. 2022 Apr 7;11(8):1253. doi: 10.3390/cells11081253. Cells. 2022. PMID: 35455933 Free PMC article.

5

Ring systems in natural products: structural diversity, physicochemical properties, and coverage by synthetic compounds.

Chen Y, Rosenkranz C, Hirte S, Kirchmair J. Chen Y, et al. Among authors: hirte s. Nat Prod Rep. 2022 Aug 17;39(8):1544-1556. doi: 10.1039/d2np00001f. Nat Prod Rep. 2022. PMID: 35708009 Review.

6

Deciphering Molecular Embeddings with Centered Kernel Alignment.

Welsch M, Hirte S, Kirchmair J. Welsch M, et al. Among authors: hirte s. J Chem Inf Model. 2024 Oct 14;64(19):7303-7312. doi: 10.1021/acs.jcim.4c00837. Epub 2024 Sep 25. J Chem Inf Model. 2024. PMID: 39321215 Free PMC article.

7

Using the High-Entropy Approach to Obtain Multimetal Oxide Nanozymes: Library Synthesis, In Silico Structure-Activity, and Immunoassay Performance.

Phan-Xuan T, Schweidler S, Hirte S, Schüller M, Lin L, Khandelwal A, Wang K, Schützke J, Reischl M, Kübel C, Hahn H, Bello G, Kirchmair J, Aghassi-Hagmann J, Brezesinski T, Breitung B, Dailey LA. Phan-Xuan T, et al. Among authors: hirte s. ACS Nano. 2024 Jul 23;18(29):19024-19037. doi: 10.1021/acsnano.4c03053. Epub 2024 Jul 10. ACS Nano. 2024. PMID: 38985736

8

Quantifying the Hardness of Bioactivity Prediction Tasks for Transfer Learning.

Fooladi H, Hirte S, Kirchmair J. Fooladi H, et al. Among authors: hirte s. J Chem Inf Model. 2024 May 27;64(10):4031-4046. doi: 10.1021/acs.jcim.4c00160. Epub 2024 May 13. J Chem Inf Model. 2024. PMID: 38739465 Free PMC article.

9

Tackling assay interference associated with small molecules.

Tan L, Hirte S, Palmacci V, Stork C, Kirchmair J. Tan L, et al. Among authors: hirte s. Nat Rev Chem. 2024 May;8(5):319-339. doi: 10.1038/s41570-024-00593-3. Epub 2024 Apr 15. Nat Rev Chem. 2024. PMID: 38622244 Review.

10

Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation.

Chen Y, Seidel T, Jacob RA, Hirte S, Mazzolari A, Pedretti A, Vistoli G, Langer T, Miljković F, Kirchmair J. Chen Y, et al. Among authors: hirte s. J Chem Inf Model. 2024 Jan 22;64(2):348-358. doi: 10.1021/acs.jcim.3c01588. Epub 2024 Jan 3. J Chem Inf Model. 2024. PMID: 38170877 Free PMC article.

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