Publications by authors named "Nikolas Fechner"

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The changing landscape of medicinal chemistry optimization.
Anita Rácz, Levente M Mihalovits, Maximilian Beckers, Nikolas Fechner, Nikolaus Stiefl

Nat Rev Drug Discov· November 2025

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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· August 2024

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MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information.
Wouter Heyndrickx, Lewis Mervin, Tobias Morawietz, Noé Sturm, Lukas Friedrich, Nikolas Fechner

J Chem Inf Model· April 2024

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Prediction of Small-Molecule Developability Using Large-Scale ADMET Models.
Maximilian Beckers, Noé Sturm, Finton Sirockin, Nikolas Fechner, Nikolaus Stiefl

J Med Chem· October 2023

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PREFER: A New Predictive Modeling Framework for Molecular Discovery.
Jessica Lanini, Gianluca Santarossa, Finton Sirockin, Richard Lewis, Nikolas Fechner

J Chem Inf Model· August 2023

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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· December 2022

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Evolution of Novartis' Small Molecule Screening Deck Design.
Ansgar Schuffenhauer, Nadine Schneider, Samuel Hintermann, Douglas Auld, Jutta Blank, Nikolas Fechner

J Med Chem· December 2020

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Automated Identification of Chemical Series: Classifying like a Medicinal Chemist.
Franziska Kruger, Nikolas Fechner, Nikolaus Stiefl

J Chem Inf Model· June 2020

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Chiral Cliffs: Investigating the Influence of Chirality on Binding Affinity.
Nadine Schneider, Richard A Lewis, Nikolas Fechner, Peter Ertl

ChemMedChem· July 2018

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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· August 2017

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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· November 2013

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ChEMBLSpace--a graphical explorer of the chemogenomic space covered by the ChEMBL database.
Nikolas Fechner, George Papadatos, David Evans, John Richard Morphy, Suzanne Clare Brewerton

Bioinformatics· February 2013

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Boltzmann-Enhanced Flexible Atom-Pair Kernel with Dynamic Dimension Reduction.
Andreas Jahn, Georg Hinselmann, Lars Rosenbaum, Nikolas Fechner, Andreas Zell

Mol Inform· April 2011

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Large-scale learning of structure-activity relationships using a linear support vector machine and problem-specific metrics.
Georg Hinselmann, Lars Rosenbaum, Andreas Jahn, Nikolas Fechner, Claude Ostermann

J Chem Inf Model· February 2011

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jCompoundMapper: An open source Java library and command-line tool for chemical fingerprints.
Georg Hinselmann, Lars Rosenbaum, Andreas Jahn, Nikolas Fechner, Andreas Zell

J Cheminform· January 2011

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A Free-Wilson-like Approach to Analyze QSAR Models Based on Graph Decomposition Kernels.
Nikolas Fechner, Georg Hinselmann, Andreas Jahn, Lars Rosenbaum, Andreas Zell

Mol Inform· July 2010

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Probabilistic Modeling of Conformational Space for 3D Machine Learning Approaches.
Andreas Jahn, Georg Hinselmann, Nikolas Fechner, Carsten Henneges, Andreas Zell

Mol Inform· May 2010

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Estimation of the applicability domain of kernel-based machine learning models for virtual screening.
Nikolas Fechner, Andreas Jahn, Georg Hinselmann, Andreas Zell

J Cheminform· March 2010

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Optimal assignment methods for ligand-based virtual screening.
Andreas Jahn, Georg Hinselmann, Nikolas Fechner, Andreas Zell

J Cheminform· August 2009

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Atomic local neighborhood flexibility incorporation into a structured similarity measure for QSAR.
Nikolas Fechner, Andreas Jahn, Georg Hinselmann, Andreas Zell

J Chem Inf Model· March 2009

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