de Bruyn Kops C - Search Results

1

Benchmarking Commercial Conformer Ensemble Generators.

Friedrich NO, de Bruyn Kops C, Flachsenberg F, Sommer K, Rarey M, Kirchmair J. Friedrich NO, et al. Among authors: de bruyn kops c. J Chem Inf Model. 2017 Nov 27;57(11):2719-2728. doi: 10.1021/acs.jcim.7b00505. Epub 2017 Oct 18. J Chem Inf Model. 2017. PMID: 28967749

2

High-Quality Dataset of Protein-Bound Ligand Conformations and Its Application to Benchmarking Conformer Ensemble Generators.

Friedrich NO, Meyder A, de Bruyn Kops C, Sommer K, Flachsenberg F, Rarey M, Kirchmair J. Friedrich NO, et al. Among authors: de bruyn kops c. J Chem Inf Model. 2017 Mar 27;57(3):529-539. doi: 10.1021/acs.jcim.6b00613. Epub 2017 Feb 16. J Chem Inf Model. 2017. PMID: 28206754

3

Alignment-Based Prediction of Sites of Metabolism.

de Bruyn Kops C, Friedrich NO, Kirchmair J. de Bruyn Kops C, et al. J Chem Inf Model. 2017 Jun 26;57(6):1258-1264. doi: 10.1021/acs.jcim.7b00165. Epub 2017 May 18. J Chem Inf Model. 2017. PMID: 28520411

4

Data Resources for the Computer-Guided Discovery of Bioactive Natural Products.

Chen Y, de Bruyn Kops C, Kirchmair J. Chen Y, et al. Among authors: de bruyn kops c. J Chem Inf Model. 2017 Sep 25;57(9):2099-2111. doi: 10.1021/acs.jcim.7b00341. Epub 2017 Aug 30. J Chem Inf Model. 2017. PMID: 28853576 Review.

5

FAME 2: Simple and Effective Machine Learning Model of Cytochrome P450 Regioselectivity.

Šícho M, de Bruyn Kops C, Stork C, Svozil D, Kirchmair J. Šícho M, et al. Among authors: de bruyn kops c. J Chem Inf Model. 2017 Aug 28;57(8):1832-1846. doi: 10.1021/acs.jcim.7b00250. Epub 2017 Aug 7. J Chem Inf Model. 2017. PMID: 28782945 Free article.

6

FAME 3: Predicting the Sites of Metabolism in Synthetic Compounds and Natural Products for Phase 1 and Phase 2 Metabolic Enzymes.

Šícho M, Stork C, Mazzolari A, de Bruyn Kops C, Pedretti A, Testa B, Vistoli G, Svozil D, Kirchmair J. Šícho M, et al. Among authors: de bruyn kops c. J Chem Inf Model. 2019 Aug 26;59(8):3400-3412. doi: 10.1021/acs.jcim.9b00376. Epub 2019 Aug 13. J Chem Inf Model. 2019. PMID: 31361490

7

Resources for Chemical, Biological, and Structural Data on Natural Products.

Chen Y, de Bruyn Kops C, Kirchmair J. Chen Y, et al. Among authors: de bruyn kops c. Prog Chem Org Nat Prod. 2019;110:37-71. doi: 10.1007/978-3-030-14632-0_2. Prog Chem Org Nat Prod. 2019. PMID: 31621010 Review.

8

Hit Dexter: A Machine-Learning Model for the Prediction of Frequent Hitters.

Stork C, Wagner J, Friedrich NO, de Bruyn Kops C, Šícho M, Kirchmair J. Stork C, et al. Among authors: de bruyn kops c. ChemMedChem. 2018 Mar 20;13(6):564-571. doi: 10.1002/cmdc.201700673. Epub 2018 Feb 1. ChemMedChem. 2018. PMID: 29285887

9

ALADDIN: Docking Approach Augmented by Machine Learning for Protein Structure Selection Yields Superior Virtual Screening Performance.

Fan N, Bauer CA, Stork C, de Bruyn Kops C, Kirchmair J. Fan N, et al. Among authors: de bruyn kops c. Mol Inform. 2020 Apr;39(4):e1900103. doi: 10.1002/minf.201900103. Epub 2019 Nov 8. Mol Inform. 2020. PMID: 31663691 Free PMC article.

10

GLORYx: Prediction of the Metabolites Resulting from Phase 1 and Phase 2 Biotransformations of Xenobiotics.

de Bruyn Kops C, Šícho M, Mazzolari A, Kirchmair J. de Bruyn Kops C, et al. Chem Res Toxicol. 2021 Feb 15;34(2):286-299. doi: 10.1021/acs.chemrestox.0c00224. Epub 2020 Aug 26. Chem Res Toxicol. 2021. PMID: 32786543 Free PMC article.

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