Nikolaus Stiefl

According to our database, Nikolaus Stiefl authored at least 23 papers between 2003 and 2023.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2023

SIMPD: an algorithm for generating simulated time splits for validating machine learning approaches.

Gregory A. Landrum, Maximilian Beckers, Jessica Lanini, Nadine Schneider, Nikolaus Stiefl, Sereina Riniker

J. Cheminformatics, December, 2023

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., August, 2023

2022

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

Learning to Extend Molecular Scaffolds with Structural Motifs.

Krzysztof Maziarz, Henry Richard Jackson-Flux, Pashmina Cameron, Finton Sirockin, Nadine Schneider, Nikolaus Stiefl, Marwin H. S. Segler, Marc Brockschmidt

Proceedings of the Tenth International Conference on Learning Representations, 2022

2021

GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning.

Carmen Esposito, Gregory A. Landrum, Nadine Schneider, Nikolaus Stiefl, Sereina Riniker

J. Chem. Inf. Model., 2021

Learning to Extend Molecular Scaffolds with Structural Motifs.

Krzysztof Maziarz, Henry Jackson-Flux, Pashmina Cameron, Finton Sirockin, Nadine Schneider, Nikolaus Stiefl, Marc Brockschmidt

CoRR, 2021

2020

Ten simple rules to power drug discovery with data science.

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

PLoS Comput. Biol., 2020

rdScaffoldNetwork: The Scaffold Network Implementation in RDKit.

Franziska Kruger, Nikolaus Stiefl, Gregory A. Landrum

J. Chem. Inf. Model., 2020

Automated Identification of Chemical Series: Classifying like a Medicinal Chemist.

Franziska Kruger, Nikolas Fechner, Nikolaus Stiefl

J. Chem. Inf. Model., 2020

2019

Drug Analogs from Fragment-Based Long Short-Term Memory Generative Neural Networks.

Mahendra Awale, Finton Sirockin, Nikolaus Stiefl, Jean-Louis Reymond

J. Chem. Inf. Model., 2019

2018

xMaP - An Interpretable Alignment-Free Four-Dimensional Quantitative Structure-Activity Relationship Technique Based on Molecular Surface Properties and Conformer Ensembles.

Jan Dreher, Josef Scheiber, Nikolaus Stiefl, Knut Baumann

J. Chem. Inf. Model., 2018

2017

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

2016

What's What: The (Nearly) Definitive Guide to Reaction Role Assignment.

Nadine Schneider, Nikolaus Stiefl, Gregory A. Landrum

J. Chem. Inf. Model., 2016

2015

FOCUS - Development of a Global Communication and Modeling Platform for Applied and Computational Medicinal Chemists.

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

J. Chem. Inf. Model., 2015

2014

The integration of Open3DTOOLS into the RDKit and KNIME.

Paolo Tosco, Nikolaus Stiefl, Gregory A. Landrum

J. Cheminformatics, 2014

Bringing the MMFF force field to the RDKit: implementation and validation.

Paolo Tosco, Nikolaus Stiefl, Gregory A. Landrum

J. Cheminformatics, 2014

2011

Making sure there's a "give" associated with the "take": producing and using open-source software in big pharma.

Gregory A. Landrum, Richard A. Lewis, Andrew Palmer, Nikolaus Stiefl, Anna Vulpetti

J. Cheminformatics, 2011

2007

Evaluation of machine-learning methods for ligand-based virtual screening.

Beining Chen, Robert F. Harrison, George Papadatos, Peter Willett, David J. Wood, Xiao Qing Lewell, Paulette A. Greenidge, Nikolaus Stiefl

J. Comput. Aided Mol. Des., 2007

2006

A Knowledge-Based Weighting Approach to Ligand-Based Virtual Screening.

Nikolaus Stiefl, Andrea Zaliani

J. Chem. Inf. Model., 2006

ErG: 2D Pharmacophore Descriptions for Scaffold Hopping.

Nikolaus Stiefl, Ian A. Watson, Knut Baumann, Andrea Zaliani

J. Chem. Inf. Model., 2006

2005

Structure-Based Validation of the 3D-QSAR Technique MaP.

Nikolaus Stiefl, Knut Baumann

J. Chem. Inf. Model., 2005

2004

Validation tools for variable subset regression.

Knut Baumann, Nikolaus Stiefl

J. Comput. Aided Mol. Des., 2004

2003

Evaluation of extended parameter sets for the 3D-QSAR technique MaP: Implications for interpretability and model quality exemplified by antimalarially active naphthylisoquinoline alkaloids.

Nikolaus Stiefl, Gerhard Bringmann, Christian Rummey, Knut Baumann

J. Comput. Aided Mol. Des., 2003