Nikolaus Stiefl

Publication Activity (10 Years)

Years Active: 2003-2023
Publications (10 Years): 13

Top Topics

Surface Properties

Role Assignment

Machine Learning

Top Venues

J. Chem. Inf. Model.

J. Cheminformatics

Publications

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) (2023)
Gregory A. Landrum, Maximilian Beckers, Jessica Lanini, Nadine Schneider, Nikolaus Stiefl, Sereina Riniker
SIMPD: an algorithm for generating simulated time splits for validating machine learning approaches. J. Cheminformatics 15 (1) (2023)
Krzysztof Maziarz, Henry Richard Jackson-Flux, Pashmina Cameron, Finton Sirockin, Nadine Schneider, Nikolaus Stiefl, Marwin H. S. Segler, Marc Brockschmidt
Learning to Extend Molecular Scaffolds with Structural Motifs. ICLR (2022)
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) (2022)
Krzysztof Maziarz, Henry Jackson-Flux, Pashmina Cameron, Finton Sirockin, Nadine Schneider, Nikolaus Stiefl, Marc Brockschmidt
Learning to Extend Molecular Scaffolds with Structural Motifs. CoRR (2021)
Carmen Esposito, Gregory A. Landrum, Nadine Schneider, Nikolaus Stiefl, Sereina Riniker
GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning. J. Chem. Inf. Model. 61 (6) (2021)
Enrico Ferrero, Sophie Brachat, Jeremy L. Jenkins, Philippe Marc, Peter Skewes-Cox, Robert C. Altshuler, Caroline Gubser Keller, Audrey Kauffmann, Erik K. Sassaman, Jason M. Laramie, Birgit Schoeberl, Mark L. Borowsky, Nikolaus Stiefl
Ten simple rules to power drug discovery with data science. PLoS Comput. Biol. 16 (8) (2020)
Franziska Kruger, Nikolaus Stiefl, Gregory A. Landrum
rdScaffoldNetwork: The Scaffold Network Implementation in RDKit. J. Chem. Inf. Model. 60 (7) (2020)
Franziska Kruger, Nikolas Fechner, Nikolaus Stiefl
Automated Identification of Chemical Series: Classifying like a Medicinal Chemist. J. Chem. Inf. Model. 60 (6) (2020)
Mahendra Awale, Finton Sirockin, Nikolaus Stiefl, Jean-Louis Reymond
Drug Analogs from Fragment-Based Long Short-Term Memory Generative Neural Networks. J. Chem. Inf. Model. 59 (4) (2019)
Jan Dreher, Josef Scheiber, Nikolaus Stiefl, Knut Baumann
xMaP - An Interpretable Alignment-Free Four-Dimensional Quantitative Structure-Activity Relationship Technique Based on Molecular Surface Properties and Conformer Ensembles. J. Chem. Inf. Model. 58 (1) (2018)
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) (2017)
Nadine Schneider, Nikolaus Stiefl, Gregory A. Landrum
What's What: The (Nearly) Definitive Guide to Reaction Role Assignment. J. Chem. Inf. Model. 56 (12) (2016)
Nikolaus Stiefl, Peter Gedeck, Donovan Chin, Peter Hunt, Mika K. Lindvall, Katrin Spiegel, Clayton Springer, Scott Biller, Christoph L. Buenemann, Takanori Kanazawa, Mitsunori Kato, Richard Lewis, Eric J. Martin, Valery R. Polyakov, Ruben Tommasi, John H. Van Drie, Brian Vash, Lewis Whitehead, Yongjin Xu, Ruben Abagyan, Eugene Raush, Maxim Totrov
FOCUS - Development of a Global Communication and Modeling Platform for Applied and Computational Medicinal Chemists. J. Chem. Inf. Model. 55 (4) (2015)
Paolo Tosco, Nikolaus Stiefl, Gregory A. Landrum
Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminformatics 6 (1) (2014)
Paolo Tosco, Nikolaus Stiefl, Gregory A. Landrum
The integration of Open3DTOOLS into the RDKit and KNIME. J. Cheminformatics 6 (S-1) (2014)
Gregory A. Landrum, Richard Lewis, Andrew Palmer, Nikolaus Stiefl, Anna Vulpetti
Making sure there's a "give" associated with the "take": producing and using open-source software in big pharma. J. Cheminformatics 3 (S-1) (2011)
Beining Chen, Robert F. Harrison, George Papadatos, Peter Willett, David J. Wood, Xiao Qing Lewell, Paulette A. Greenidge, Nikolaus Stiefl
Evaluation of machine-learning methods for ligand-based virtual screening. J. Comput. Aided Mol. Des. 21 (1-3) (2007)
Nikolaus Stiefl, Andrea Zaliani
A Knowledge-Based Weighting Approach to Ligand-Based Virtual Screening. J. Chem. Inf. Model. 46 (2) (2006)
Nikolaus Stiefl, Ian A. Watson, Knut Baumann, Andrea Zaliani
ErG: 2D Pharmacophore Descriptions for Scaffold Hopping. J. Chem. Inf. Model. 46 (1) (2006)
Nikolaus Stiefl, Knut Baumann
Structure-Based Validation of the 3D-QSAR Technique MaP. J. Chem. Inf. Model. 45 (3) (2005)
Knut Baumann, Nikolaus Stiefl
Validation tools for variable subset regression. J. Comput. Aided Mol. Des. 18 (7) (2004)
Nikolaus Stiefl, Gerhard Bringmann, Christian Rummey, Knut Baumann
Evaluation of extended parameter sets for the 3D-QSAR technique MaP: Implications for interpretability and model quality exemplified by antimalarially active naphthylisoquinoline alkaloids. J. Comput. Aided Mol. Des. 17 (5-6) (2003)