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Nadine Schneider
Nadine Schneider
Novartis Institutes for BioMedical Research
Verified email at novartis.com
Title
Cited by
Cited by
Year
Big Data from Pharmaceutical Patents: A Computational Analysis of Medicinal Chemists’ Bread and Butter
N Schneider, DM Lowe, RA Sayle, MA Tarselli, GA Landrum
Journal of Medicinal Chemistry 59 (9), 4385-4402, 2016
2782016
A consistent description of HYdrogen bond and DEhydration energies in protein–ligand complexes: methods behind the HYDE scoring function
N Schneider, G Lange, S Hindle, R Klein, M Rarey
Journal of computer-aided molecular design 27 (1), 15-29, 2013
2212013
Substantial improvements in large-scale redocking and screening using the novel HYDE scoring function
N Schneider, S Hindle, G Lange, R Klein, J Albrecht, H Briem, K Beyer, ...
Journal of computer-aided molecular design 26 (6), 701-723, 2012
1402012
Development of a novel fingerprint for chemical reactions and its application to large-scale reaction classification and similarity
N Schneider, DM Lowe, RA Sayle, GA Landrum
Journal of chemical information and modeling 55 (1), 39-53, 2014
1352014
What’s What: The (Nearly) Definitive Guide to Reaction Role Assignment
N Schneider, N Stiefl, GA Landrum
Journal of Chemical Information and Modeling 56 (12), 2336-2346, 2016
1002016
Gradual in silico filtering for druglike substances
N Schneider, C Jäckels, C Andres, MC Hutter
Journal of chemical information and modeling 48 (3), 613-628, 2008
602008
Evidence of Water Molecules A Statistical Evaluation of Water Molecules Based on Electron Density
E Nittinger, N Schneider, G Lange, M Rarey
Journal of chemical information and modeling 55 (4), 771-783, 2015
572015
Artificial intelligence in chemistry and drug design
N Brown, P Ertl, R Lewis, T Luksch, D Reker, N Schneider
Journal of Computer-Aided Molecular Design 34 (7), 709-715, 2020
562020
Get Your Atoms in Order An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm
N Schneider, RA Sayle, GA Landrum
Journal of chemical information and modeling 55 (10), 2111-2120, 2015
532015
GHOST: adjusting the decision threshold to handle imbalanced data in machine learning
C Esposito, GA Landrum, N Schneider, N Stiefl, S Riniker
Journal of Chemical Information and Modeling 61 (6), 2623-2640, 2021
262021
Chemical Topic Modeling: Exploring Molecular Data Sets Using a Common Text-Mining Approach
N Schneider, N Fechner, GA Landrum, N Stiefl
Journal of Chemical Information and Modeling 57 (8), 1816-1831, 2017
222017
Chiral cliffs: investigating the influence of chirality on binding affinity
N Schneider, RA Lewis, N Fechner, P Ertl
ChemMedChem 13 (13), 1315-1324, 2018
202018
Evolution of Novartis’ Small Molecule Screening Deck Design
A Schuffenhauer, N Schneider, S Hintermann, D Auld, J Blank, S Cotesta, ...
Journal of Medicinal Chemistry 63 (23), 14425-14447, 2020
132020
Learning to extend molecular scaffolds with structural motifs
K Maziarz, H Jackson-Flux, P Cameron, F Sirockin, N Schneider, N Stiefl, ...
arXiv preprint arXiv:2103.03864, 2021
112021
FS-Mol: A Few-Shot Learning Dataset of Molecules
M Stanley, JF Bronskill, K Maziarz, H Misztela, J Lanini, M Segler, ...
Thirty-fifth Conference on Neural Information Processing Systems Datasets …, 2021
82021
Evaluation guidelines for machine learning tools in the chemical sciences
A Bender, N Schneider, M Segler, W Patrick Walters, O Engkvist, ...
Nature Reviews Chemistry, 1-15, 2022
62022
Nearly no Scoring Function Without a Hansch‐Analysis
N Schneider, R Klein, G Lange, M Rarey
Molecular Informatics 31 (6‐7), 503-507, 2012
52012
Structure‐Based Virtual Screening
A Kolodzik, N Schneider, M Rarey
Applied Chemoinformatics: Achievements and Future Opportunities, 313-331, 2018
32018
Prediction of protein mutation effects based on dehydration and hydrogen bonding–A large‐scale study
KT Schomburg, E Nittinger, A Meyder, S Bietz, N Schneider, G Lange, ...
Proteins: Structure, Function, and Bioinformatics 85 (8), 1550-1566, 2017
22017
Automated chiral method screening–Evaluation of generated chromatographic data sets to further optimize screening efficiency
E Freund, D Meyer, N Schneider, MA Lozac'h, H Schröder, C Cinar, ...
Journal of Chromatography A 1644, 462094, 2021
12021
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