Bajorath J - Search Results

1

Influence of Data Curation and Confidence Levels on Compound Predictions Using Machine Learning Models.

Xerxa E, Vogt M, Bajorath J. Xerxa E, et al. Among authors: bajorath j. J Chem Inf Model. 2024 Dec 23;64(24):9341-9349. doi: 10.1021/acs.jcim.4c01573. Epub 2024 Dec 10. J Chem Inf Model. 2024. PMID: 39656869

2

Combining a Chemical Language Model and the Structure-Activity Relationship Matrix Formalism for Generative Design of Potent Compounds with Core Structure and Substituent Modifications.

Chen H, Bajorath J. Chen H, et al. Among authors: bajorath j. J Chem Inf Model. 2024 Dec 9;64(23):8784-8795. doi: 10.1021/acs.jcim.4c01781. Epub 2024 Nov 15. J Chem Inf Model. 2024. PMID: 39546801

3

Protocol to calculate and compare exact Shapley values for different kernels in support vector machine models using binary features.

Roth JP, Bajorath J. Roth JP, et al. Among authors: bajorath j. STAR Protoc. 2024 Dec 20;5(4):103450. doi: 10.1016/j.xpro.2024.103450. Epub 2024 Nov 13. STAR Protoc. 2024. PMID: 39541215 Free PMC article.

4

Milestones in chemoinformatics: global view of the field.

Bajorath J. Bajorath J. J Cheminform. 2024 Nov 5;16(1):124. doi: 10.1186/s13321-024-00922-0. J Cheminform. 2024. PMID: 39501323 Free PMC article.

5

Assessing Darkness of the Human Kinome from a Medicinal Chemistry Perspective.

Voßen S, Xerxa E, Bajorath J. Voßen S, et al. Among authors: bajorath j. J Med Chem. 2024 Oct 10;67(19):17919-17928. doi: 10.1021/acs.jmedchem.4c01992. Epub 2024 Sep 25. J Med Chem. 2024. PMID: 39320975

6

Kinase Drug Discovery: Impact of Open Science and Artificial Intelligence.

Miljković F, Bajorath J. Miljković F, et al. Among authors: bajorath j. Mol Pharm. 2024 Oct 7;21(10):4849-4859. doi: 10.1021/acs.molpharmaceut.4c00659. Epub 2024 Sep 6. Mol Pharm. 2024. PMID: 39240193 Review.

7

Extension of multi-site analogue series with potent compounds using a bidirectional transformer-based chemical language model.

Chen H, Yoshimori A, Bajorath J. Chen H, et al. Among authors: bajorath j. RSC Med Chem. 2024 Jun 17;15(7):2527-2537. doi: 10.1039/d4md00423j. eCollection 2024 Jul 17. RSC Med Chem. 2024. PMID: 39026633

8

Chemical and biological language models in molecular design: opportunities, risks and scientific reasoning.

Bajorath J. Bajorath J. Future Sci OA. 2024 May 15;10(1):FSO957. doi: 10.2144/fsoa-2023-0318. eCollection 2024. Future Sci OA. 2024. PMID: 38817390 Free PMC article. No abstract available.

9

MAATrica: a measure for assessing consistency and methods in medicinal and nutraceutical chemistry papers.

Panzarella G, Gallo A, Coecke S, Querci M, Ortuso F, Hofmann-Apitius M, Veltri P, Bajorath J, Alcaro S. Panzarella G, et al. Among authors: bajorath j. Eur J Med Chem. 2024 Jul 5;273:116522. doi: 10.1016/j.ejmech.2024.116522. Epub 2024 May 23. Eur J Med Chem. 2024. PMID: 38801799 Free article.

10

Systematic generation and analysis of counterfactuals for compound activity predictions using multi-task models.

Lamens A, Bajorath J. Lamens A, et al. Among authors: bajorath j. RSC Med Chem. 2024 Apr 8;15(5):1547-1555. doi: 10.1039/d4md00128a. eCollection 2024 May 22. RSC Med Chem. 2024. PMID: 38784468

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