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On the Integration of In Silico Drug Design Methods for Drug Repurposing
E March-Vila, L Pinzi, N Sturm, A Tinivella, O Engkvist, H Chen, G Rastelli
Frontiers in pharmacology 8, 298, 2017
1912017
Structural insights into the molecular basis of the ligand promiscuity
N Sturm, J Desaphy, RJ Quinn, D Rognan, E Kellenberger
Journal of chemical information and modeling 52 (9), 2410-2421, 2012
682012
Industry-scale application and evaluation of deep learning for drug target prediction
N Sturm, A Mayr, T Le Van, V Chupakhin, H Ceulemans, J Wegner, ...
Journal of Cheminformatics 12, 1-13, 2020
392020
Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold hopping capability
O Laufktter, N Sturm, J Bajorath, H Chen, O Engkvist
Journal of cheminformatics 11, 1-14, 2019
352019
Comparison of chemical structure and cell morphology information for multitask bioactivity predictions
MA Trapotsi, LH Mervin, AM Afzal, N Sturm, O Engkvist, IP Barrett, ...
Journal of chemical information and modeling 61 (3), 1444-1456, 2021
312021
Application of bioactivity profile-based fingerprints for building machine learning models
N Sturm, J Sun, Y Vandriessche, A Mayr, G Klambauer, L Carlsson, ...
Journal of Chemical Information and Modeling 59 (3), 962-972, 2018
282018
Identification of Compounds That Interfere with High‐Throughput Screening Assay Technologies
L David, J Walsh, N Sturm, I Feierberg, JWM Nissink, H Chen, J Bajorath, ...
ChemMedChem 14 (20), 1795-1802, 2019
272019
MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information
J. Chem. Inf. Model., 2023
252023
Splitting chemical structure data sets for federated privacy-preserving machine learning
J Simm, L Humbeck, A Zalewski, N Sturm, W Heyndrickx, Y Moreau, ...
Journal of cheminformatics 13, 1-14, 2021
252021
Industry-scale orchestrated federated learning for drug discovery
M Oldenhof, G cs, B Pej, A Schuffenhauer, N Holway, N Sturm, ...
Proceedings of the AAAI Conference on Artificial Intelligence 37 (13), 15576…, 2023
222023
Similarity between flavonoid biosynthetic enzymes and flavonoid protein targets captured by three-dimensional computing approach
N Sturm, RJ Quinn, E Kellenberger
Planta Medica 81 (06), 467-473, 2015
142015
Structural searching of biosynthetic enzymes to predict protein targets of natural products
N Sturm, RJ Quinn, E Kellenberger
Planta Medica 84 (05), 304-310, 2018
92018
Don’t overweight weights: Evaluation of weighting strategies for multi-task bioactivity classification models
L Humbeck, T Morawietz, N Sturm, A Zalewski, S Harnqvist, W Heyndrickx, ...
Molecules 26 (22), 6959, 2021
72021
Conformal efficiency as a metric for comparative model assessment befitting federated learning
W Heyndrickx, A Arany, J Simm, A Pentina, N Sturm, L Humbeck, L Mervin, ...
Artificial Intelligence in the Life Sciences 3, 100070, 2023
62023
Exploration and comparison of the geometrical and physicochemical properties of an αc allosteric pocket in the structural kinome
N Sturm, A Tinivella, G Rastelli
Journal of Chemical Information and Modeling 58 (5), 1094-1103, 2018
62018
Prediction of Small-Molecule Developability Using Large-Scale In Silico ADMET Models
M Beckers, N Sturm, F Sirockin, N Fechner, N Stiefl
Journal of medicinal chemistry 66 (20), 14047-14060, 2023
42023
Comparing atom-based with residue-based descriptors in predicting binding site similarity: do backbone atoms matter?
N Sturm, D Rognan, RJ Quinn, E Kellenberger
Future Medicinal Chemistry 8 (15), 1871-1885, 2016
42016
Multitask bioactivity predictions using structural chemical and cell morphology information
MA Trapotsi, I Barrett, L Mervin, AM Afzal, N Sturm, O Engkvist, A Bender
32020
Characterization of natural product biological imprints for computer-aided drug design applications
N Sturm
Strasbourg, 2015
2015
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Articles 1–19