Schneider N - Search Results

1

UNIQUE: A Framework for Uncertainty Quantification Benchmarking.

Lanini J, Huynh MTD, Scebba G, Schneider N, Rodríguez-Pérez R. Lanini J, et al. Among authors: schneider n. J Chem Inf Model. 2024 Nov 25;64(22):8379-8386. doi: 10.1021/acs.jcim.4c01578. Epub 2024 Nov 14. J Chem Inf Model. 2024. PMID: 39542432 Free PMC article.

2

PREFER: A New Predictive Modeling Framework for Molecular Discovery.

Lanini J, Santarossa G, Sirockin F, Lewis R, Fechner N, Misztela H, Lewis S, Maziarz K, Stanley M, Segler M, Stiefl N, Schneider N. Lanini J, et al. Among authors: schneider n. J Chem Inf Model. 2023 Aug 14;63(15):4497-4504. doi: 10.1021/acs.jcim.3c00523. Epub 2023 Jul 24. J Chem Inf Model. 2023. PMID: 37487018

3

Multispecies Machine Learning Predictions of In Vitro Intrinsic Clearance with Uncertainty Quantification Analyses.

Rodríguez-Pérez R, Trunzer M, Schneider N, Faller B, Gerebtzoff G. Rodríguez-Pérez R, et al. Among authors: schneider n. Mol Pharm. 2023 Jan 2;20(1):383-394. doi: 10.1021/acs.molpharmaceut.2c00680. Epub 2022 Nov 27. Mol Pharm. 2023. PMID: 36437712

4

GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning.

Esposito C, Landrum GA, Schneider N, Stiefl N, Riniker S. Esposito C, et al. Among authors: schneider n. J Chem Inf Model. 2021 Jun 28;61(6):2623-2640. doi: 10.1021/acs.jcim.1c00160. Epub 2021 Jun 8. J Chem Inf Model. 2021. PMID: 34100609 Free article.

5

Development of a novel fingerprint for chemical reactions and its application to large-scale reaction classification and similarity.

Schneider N, Lowe DM, Sayle RA, Landrum GA. Schneider N, et al. J Chem Inf Model. 2015 Jan 26;55(1):39-53. doi: 10.1021/ci5006614. Epub 2015 Jan 13. J Chem Inf Model. 2015. PMID: 25541888

6

Get Your Atoms in Order--An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm.

Schneider N, Sayle RA, Landrum GA. Schneider N, et al. J Chem Inf Model. 2015 Oct 26;55(10):2111-20. doi: 10.1021/acs.jcim.5b00543. Epub 2015 Oct 15. J Chem Inf Model. 2015. PMID: 26441310

7

Chemical Topic Modeling: Exploring Molecular Data Sets Using a Common Text-Mining Approach.

Schneider N, Fechner N, Landrum GA, Stiefl N. Schneider N, et al. J Chem Inf Model. 2017 Aug 28;57(8):1816-1831. doi: 10.1021/acs.jcim.7b00249. Epub 2017 Aug 9. J Chem Inf Model. 2017. PMID: 28715190

8

Corrections to "development of a novel fingerprint for chemical reactions and its application to large-scale reaction classification and similarity".

Schneider N, Lowe DM, Sayle RA, Landrum GA. Schneider N, et al. J Chem Inf Model. 2015 Feb 23;55(2):474. doi: 10.1021/acs.jcim.5b00046. Epub 2015 Feb 3. J Chem Inf Model. 2015. PMID: 25647286 No abstract available.

9

What's What: The (Nearly) Definitive Guide to Reaction Role Assignment.

Schneider N, Stiefl N, Landrum GA. Schneider N, et al. J Chem Inf Model. 2016 Dec 27;56(12):2336-2346. doi: 10.1021/acs.jcim.6b00564. Epub 2016 Dec 8. J Chem Inf Model. 2016. PMID: 28024398

10

Chemical Reactivity Prediction: Current Methods and Different Application Areas.

Ertl P, Gerebtzoff G, Lewis R, Muenkler H, Schneider N, Sirockin F, Stiefl N, Tosco P. Ertl P, et al. Among authors: schneider n. Mol Inform. 2022 Jun;41(6):e2100277. doi: 10.1002/minf.202100277. Epub 2022 Jan 22. Mol Inform. 2022. PMID: 34964302 Review.

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