Sledovat
Nadine Schneider
Nadine Schneider
Novartis Institutes for BioMedical Research
E-mailová adresa ověřena na: novartis.com
Název
Citace
Citace
Rok
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
4102016
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
3172013
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
2172014
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
1902016
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
1712012
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
1452020
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
1432021
Evaluation guidelines for machine learning tools in the chemical sciences
A Bender, N Schneider, M Segler, W Patrick Walters, O Engkvist, ...
Nature Reviews Chemistry 6 (6), 428-442, 2022
982022
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
972015
Learning to extend molecular scaffolds with structural motifs
K Maziarz, H Jackson-Flux, P Cameron, F Sirockin, N Schneider, N Stiefl, ...
International Conference on Learning Representations (ICLR 2022), 2022
922022
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
922021
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
732008
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
652015
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
592020
Machine Learning for Small Molecule Drug Discovery in Academia and Industry
A Volkamer, S Riniker, E Nittinger, J Lanini, F Grisoni, E Evertsson, ...
Artificial Intelligence in the Life Sciences, 100056, 2023
402023
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
352017
rdkit/rdkit: 2021_09_4 (q3 2021) release
G Landrum, P Tosco, B Kelley, R Vianello, N Schneider, E Kawashima
Zenodo, 2022
292022
rdkit/rdkit: 2019_09_3 (Q3 2019) Release
G Landrum, P Tosco, B Kelley, N Schneider, R Vianello, A Dalke, B Cole, ...
Zenodo, 2020
29*2020
Chiral cliffs: investigating the influence of chirality on binding affinity
N Schneider, RA Lewis, N Fechner, P Ertl
ChemMedChem 13 (13), 1315-1324, 2018
292018
Multispecies Machine Learning Predictions of In Vitro Intrinsic Clearance with Uncertainty Quantification Analyses
R Rodríguez-Pérez, M Trunzer, N Schneider, B Faller, G Gerebtzoff
Molecular Pharmaceutics 20 (1), 383-394, 2022
192022
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Články 1–20