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ORCIDNikolaus Stiefl
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2020 – today
- 2024
[j22]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
- [j21]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): 119 (2023) - [j20]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
- [j19]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) - [c1]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 - 2021
- [j18]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): 2623-2640 (2021) - [i1]Krzysztof Maziarz, Henry Jackson-Flux, Pashmina Cameron, Finton Sirockin, Nadine Schneider, Nikolaus Stiefl, Marc Brockschmidt:
Learning to Extend Molecular Scaffolds with Structural Motifs. CoRR abs/2103.03864 (2021) - 2020
- [j17]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) - [j16]Franziska Kruger, Nikolaus Stiefl, Gregory A. Landrum:
rdScaffoldNetwork: The Scaffold Network Implementation in RDKit. J. Chem. Inf. Model. 60(7): 3331-3335 (2020) - [j15]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)
2010 – 2019
- 2019
- [j14]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): 1347-1356 (2019) - 2018
- [j13]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): 165-181 (2018) - 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) - 2016
- [j11]Nadine Schneider, Nikolaus Stiefl, Gregory A. Landrum:
What's What: The (Nearly) Definitive Guide to Reaction Role Assignment. J. Chem. Inf. Model. 56(12): 2336-2346 (2016) - 2015
- [j10]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 A. 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): 896-908 (2015) - 2014
- [j9]Paolo Tosco, Nikolaus Stiefl, Gregory A. Landrum:
Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminformatics 6(1): 37 (2014) - [j8]Paolo Tosco, Nikolaus Stiefl, Gregory A. Landrum:
The integration of Open3DTOOLS into the RDKit and KNIME. J. Cheminformatics 6(S-1): 8 (2014) - 2011
- [j7]Gregory A. Landrum, Richard A. 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): 3 (2011)
2000 – 2009
- 2007
- [j6]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): 53-62 (2007) - 2006
- [j5]Nikolaus Stiefl, Ian A. Watson, Knut Baumann, Andrea Zaliani:
ErG: 2D Pharmacophore Descriptions for Scaffold Hopping. J. Chem. Inf. Model. 46(1): 208-220 (2006) - [j4]Nikolaus Stiefl, Andrea Zaliani:
A Knowledge-Based Weighting Approach to Ligand-Based Virtual Screening. J. Chem. Inf. Model. 46(2): 587-596 (2006) - 2005
- [j3]Nikolaus Stiefl, Knut Baumann:
Structure-Based Validation of the 3D-QSAR Technique MaP. J. Chem. Inf. Model. 45(3): 739-749 (2005) - 2004
- [j2]Knut Baumann, Nikolaus Stiefl:
Validation tools for variable subset regression. J. Comput. Aided Mol. Des. 18(7): 549-562 (2004) - 2003
- [j1]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): 347-365 (2003)
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