| 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 | 410 | 2016 |
| 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 | 317 | 2013 |
| 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 | 217 | 2014 |
| 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 | 191 | 2016 |
| 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 | 171 | 2012 |
| 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 | 144 | 2020 |
| 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 | 143 | 2021 |
| 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 | 99 | 2022 |
| 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 | 97 | 2015 |
| 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 | 92 | 2022 |
| 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 | 92 | 2021 |
| 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 | 73 | 2008 |
| 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 | 65 | 2015 |
| 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 | 59 | 2020 |
| 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 | 40 | 2023 |
| 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 | 35 | 2017 |
| rdkit/rdkit: 2021_09_4 (q3 2021) release G Landrum, P Tosco, B Kelley, R Vianello, N Schneider, E Kawashima Zenodo, 2022 | 29 | 2022 |
| 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 | 29 | 2018 |
| 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 | 19 | 2022 |
Matthias RareyProfessor, Universität Hamburg, ZBH - Zentrum für BioinformatikVerified email at uni-hamburg.de
