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Nadine Schneider - Publications

Affiliations: 
2015-2016 Cheminformatics Novartis Institutes for BioMedical Research, Cambridge, MA, United States 
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8 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Landrum GA, Beckers M, Lanini J, Schneider N, Stiefl N, Riniker S. SIMPD: an algorithm for generating simulated time splits for validating machine learning approaches. Journal of Cheminformatics. 15: 119. PMID 38082357 DOI: 10.1186/s13321-023-00787-9  0.539
2021 Esposito C, Landrum GA, Schneider N, Stiefl N, Riniker S. GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning. Journal of Chemical Information and Modeling. PMID 34100609 DOI: 10.1021/acs.jcim.1c00160  0.531
2016 Schneider N, Stiefl N, Landrum GA. What's What: The (Nearly) Definitive Guide to Reaction Role Assignment. Journal of Chemical Information and Modeling. 56: 2336-2346. PMID 28024398 DOI: 10.1021/acs.jcim.6b00564  0.562
2016 Schneider N, Lowe DM, Sayle RA, Tarselli MA, Landrum GA. Big Data from Pharmaceutical Patents: A Computational Analysis of Medicinal Chemists' Bread and Butter. Journal of Medicinal Chemistry. PMID 27028220 DOI: 10.1021/Acs.Jmedchem.6B00153  0.603
2015 Schneider N, Sayle RA, Landrum GA. Get Your Atoms in Order-An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm. Journal of Chemical Information and Modeling. 55: 2111-20. PMID 26441310 DOI: 10.1021/acs.jcim.5b00543  0.567
2015 Schneider N, Lowe DM, Sayle RA, Landrum GA. Corrections to "development of a novel fingerprint for chemical reactions and its application to large-scale reaction classification and similarity". Journal of Chemical Information and Modeling. 55: 474. PMID 25647286 DOI: 10.1021/acs.jcim.5b00046  0.7
2015 Schneider N, Lowe DM, Sayle RA, Landrum GA. Development of a novel fingerprint for chemical reactions and its application to large-scale reaction classification and similarity. Journal of Chemical Information and Modeling. 55: 39-53. PMID 25541888 DOI: 10.1021/ci5006614  0.705
2015 Schneider N, Lowe DM, Sayle RA, Landrum GA. Development of a novel fingerprint for chemical reactions and its application to large-scale reaction classification and similarity Journal of Chemical Information and Modeling. 55: 39-53. DOI: 10.1021/ci5006614  0.7
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