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ORCIDNikolas Fechner
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2020 – today
- 2024
[j17]Wouter Heyndrickx
, Lewis H. Mervin, Tobias Morawietz, Noé Sturm, Lukas Friedrich, Adam Zalewski, Anastasia Pentina, Lina Humbeck, Martijn Oldenhof, Ritsuya Niwayama, Peter Schmidtke, Nikolas Fechner, Jaak Simm, Adam Arany, Nicolas Drizard, Rama Jabal, Arina Afanasyeva, Regis Loeb, Shlok Verma, Simon Harnqvist, Matthew Holmes, Balazs Pejo, Maria Telenczuk, Nicholas Holway, Arne Dieckmann, Nicola Rieke, Friederike Zumsande, Djork-Arné Clevert, Michael Krug, Christopher N. Luscombe, Darren V. S. Green, Peter Ertl, Peter Antal, David Marcus, Nicolas Do Huu, Hideyoshi Fuji, Stephen D. Pickett, Gergely Ács, Eric Boniface, Bernd Beck, Yax Sun, Arnaud Gohier, Friedrich Rippmann, Ola Engkvist, Andreas H. Göller, Yves Moreau, Mathieu N. Galtier, Ansgar Schuffenhauer, Hugo Ceulemans:
MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information. J. Chem. Inf. Model. 64(7): 2331-2344 (2024)- [j16]Maximilian Beckers, Finton Sirockin, Nikolas Fechner, Nikolaus Stiefl:
Balancing Molecular Size, Activity, Permeability, and Other Properties: Drug Candidates in the Context of Their Chemical Structure Optimization. J. Chem. Inf. Model. 64(16): 6636-6647 (2024) - 2023
- [j15]Jessica Lanini, Gianluca Santarossa, Finton Sirockin, Richard A. Lewis, Nikolas Fechner, Hubert Misztela, Sarah Lewis, Krzysztof Maziarz, Megan Stanley, Marwin H. S. Segler, Nikolaus Stiefl, Nadine Schneider:
PREFER: A New Predictive Modeling Framework for Molecular Discovery. J. Chem. Inf. Model. 63(15): 4497-4504 (2023) - 2022
- [j14]Maximilian Beckers, Nikolas Fechner, Nikolaus Stiefl:
25 Years of Small-Molecule Optimization at Novartis: A Retrospective Analysis of Chemical Series Evolution. J. Chem. Inf. Model. 62(23): 6002-6021 (2022) - 2020
- [j13]Franziska Kruger, Nikolas Fechner, Nikolaus Stiefl:
Automated Identification of Chemical Series: Classifying like a Medicinal Chemist. J. Chem. Inf. Model. 60(6): 2888-2902 (2020)
2010 – 2019
- 2017
- [j12]Nadine Schneider, Nikolas Fechner, Gregory A. Landrum, Nikolaus Stiefl:
Chemical Topic Modeling: Exploring Molecular Data Sets Using a Common Text-Mining Approach. J. Chem. Inf. Model. 57(8): 1816-1831 (2017) - 2013
- [j11]Nikolas Fechner, George Papadatos, David A. Evans, John Richard Morphy, Suzanne Clare Brewerton, David A. Thorner, Michael J. Bodkin:
ChEMBLSpace - a graphical explorer of the chemogenomic space covered by the ChEMBL database. Bioinform. 29(4): 523-524 (2013) - [j10]Sereina Riniker, Nikolas Fechner, Gregory A. Landrum:
Heterogeneous Classifier Fusion for Ligand-Based Virtual Screening: Or, How Decision Making by Committee Can Be a Good Thing. J. Chem. Inf. Model. 53(11): 2829-2836 (2013) - 2011
- [b1]Nikolas Fechner:
Structured Kernel-based Machine Learning for Cheminformatics. Eberhard Karls University of Tübingen, 2011, ISBN 978-3-86853-782-6, pp. 1-155 - [j9]Georg Hinselmann, Lars Rosenbaum, Andreas Jahn, Nikolas Fechner, Andreas Zell:
jCompoundMapper: An open source Java library and command-line tool for chemical fingerprints. J. Cheminformatics 3: 3 (2011) - [j8]Georg Hinselmann, Lars Rosenbaum, Andreas Jahn, Nikolas Fechner, Claude Ostermann, Andreas Zell:
Large-Scale Learning of Structure-Activity Relationships Using a Linear Support Vector Machine and Problem-Specific Metrics. J. Chem. Inf. Model. 51(2): 203-213 (2011) - [c3]Georg Hinselmann, Andreas Jahn, Nikolas Fechner, Lars Rosenbaum, Andreas Zell:
Approximation of Graph Kernel Similarities for Chemical Graphs by Kernel Principal Component Analysis. EvoBio 2011: 123-134 - 2010
- [j7]Georg Hinselmann, Nikolas Fechner, Andreas Jahn, Matthias Eckert, Andreas Zell:
Graph kernels for chemical compounds using topological and three-dimensional local atom pair environments. Neurocomputing 74(1-3): 219-229 (2010) - [j6]Nikolas Fechner, Andreas Jahn, Georg Hinselmann, Andreas Zell:
Estimation of the applicability domain of kernel-based machine learning models for virtual screening. J. Cheminformatics 2: 2 (2010) - [j5]Georg Hinselmann, Nikolas Fechner, Andreas Jahn, Andreas Zell:
Efficient extraction of canonical spatial relationships using a recursive enumeration of k-subsets. J. Cheminformatics 2(S-1): 36 (2010) - [j4]Nikolas Fechner, Georg Hinselmann, Andreas Jahn, Andreas Zell:
Kernel-based estimation of the applicability domain of QSAR models. J. Cheminformatics 2(S-1): 38 (2010) - [j3]Andreas Jahn, Hannes Planatscher, Georg Hinselmann, Nikolas Fechner, Andreas Zell:
Automatic pharmacophore model generation using weighted substructure assignments. J. Cheminformatics 2(S-1): 42 (2010)
2000 – 2009
- 2009
- [j2]Andreas Jahn, Georg Hinselmann, Nikolas Fechner, Andreas Zell:
Optimal assignment methods for ligand-based virtual screening. J. Cheminformatics 1: 14 (2009) - [j1]Nikolas Fechner, Andreas Jahn, Georg Hinselmann, Andreas Zell:
Atomic Local Neighborhood Flexibility Incorporation into a Structured Similarity Measure for QSAR. J. Chem. Inf. Model. 49(3): 549-560 (2009) - [c2]Georg Hinselmann, Andreas Jahn, Nikolas Fechner, Andreas Zell:
Chronic Rat Toxicity Prediction of Chemical Compounds Using Kernel Machines. EvoBIO 2009: 25-36 - 2007
- [c1]Christian Weiss, Nikolas Fechner, Matthias Stark, Andreas Zell:
Comparison of Different Approaches to Vibration-based Terrain Classification. EMCR 2007
Coauthor Index
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