Comparison of Different Approaches to Vibration-based Terrain Classification. - Christian Weiss; Nikolas Fechner; Matthias Stark; Andreas Zell (EMCR, 2007)

Chronic Rat Toxicity Prediction of Chemical Compounds Using Kernel Machines. - Georg Hinselmann; Andreas Jahn 001; Nikolas Fechner; Andreas Zell (EvoBIO, 2009)

Optimal assignment methods for ligand-based virtual screening. - Andreas Jahn 001; Georg Hinselmann; Nikolas Fechner; Andreas Zell (J. Cheminformatics, 2009)

Atomic Local Neighborhood Flexibility Incorporation into a Structured Similarity Measure for QSAR. - Nikolas Fechner; Andreas Jahn 001; Georg Hinselmann; Andreas Zell (J. Chem. Inf. Model., 2009)

Graph kernels for chemical compounds using topological and three-dimensional local atom pair environments. - Georg Hinselmann; Nikolas Fechner; Andreas Jahn 001; Matthias Eckert; Andreas Zell (Neurocomputing, 2010)

Kernel-based estimation of the applicability domain of QSAR models. - Nikolas Fechner; Georg Hinselmann; Andreas Jahn 001; Andreas Zell (J. Cheminformatics, 2010)

Estimation of the applicability domain of kernel-based machine learning models for virtual screening. - Nikolas Fechner; Andreas Jahn 001; Georg Hinselmann; Andreas Zell (J. Cheminformatics, 2010)

Efficient extraction of canonical spatial relationships using a recursive enumeration of k-subsets. - Georg Hinselmann; Nikolas Fechner; Andreas Jahn 001; Andreas Zell (J. Cheminformatics, 2010)

Automatic pharmacophore model generation using weighted substructure assignments. - Andreas Jahn 001; Hannes Planatscher; Georg Hinselmann; Nikolas Fechner; Andreas Zell (J. Cheminformatics, 2010)

Approximation of Graph Kernel Similarities for Chemical Graphs by Kernel Principal Component Analysis. - Georg Hinselmann; Andreas Jahn 001; Nikolas Fechner; Lars Rosenbaum; Andreas Zell (EvoBio, 2011)

jCompoundMapper: An open source Java library and command-line tool for chemical fingerprints. - Georg Hinselmann; Lars Rosenbaum; Andreas Jahn 001; Nikolas Fechner; Andreas Zell (J. Cheminformatics, 2011)

Large-Scale Learning of Structure-Activity Relationships Using a Linear Support Vector Machine and Problem-Specific Metrics. - Georg Hinselmann; Lars Rosenbaum; Andreas Jahn 001; Nikolas Fechner; Claude Ostermann; Andreas Zell (J. Chem. Inf. Model., 2011)

Structured Kernel-based Machine Learning for Cheminformatics. - Nikolas Fechner (2011)

ChEMBLSpace - a graphical explorer of the chemogenomic space covered by the ChEMBL database. - Nikolas Fechner; George Papadatos; David A. Evans 002; John Richard Morphy; Suzanne Clare Brewerton; David A. Thorner; Michael J. Bodkin (Bioinform., 2013)

Heterogeneous Classifier Fusion for Ligand-Based Virtual Screening: Or, How Decision Making by Committee Can Be a Good Thing. - Sereina Riniker; Nikolas Fechner; Gregory A. Landrum (J. Chem. Inf. Model., 2013)

Chemical Topic Modeling: Exploring Molecular Data Sets Using a Common Text-Mining Approach. - Nadine Schneider; Nikolas Fechner; Gregory A. Landrum; Nikolaus Stiefl (J. Chem. Inf. Model., 2017)

Automated Identification of Chemical Series: Classifying like a Medicinal Chemist. - Franziska Kruger; Nikolas Fechner; Nikolaus Stiefl (J. Chem. Inf. Model., 2020)

25 Years of Small-Molecule Optimization at Novartis: A Retrospective Analysis of Chemical Series Evolution. - Maximilian Beckers; Nikolas Fechner; Nikolaus Stiefl (J. Chem. Inf. Model., 2022)

PREFER: A New Predictive Modeling Framework for Molecular Discovery. - 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 (J. Chem. Inf. Model., 2023)

Balancing Molecular Size, Activity, Permeability, and Other Properties: Drug Candidates in the Context of Their Chemical Structure Optimization. - Maximilian Beckers; Finton Sirockin; Nikolas Fechner; Nikolaus Stiefl (J. Chem. Inf. Model., 2024)

MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information. - 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; et al. (J. Chem. Inf. Model., 2024)