Nikolaus Stiefl

24 papers A* 1Journal 23
YearRankTypeTitle / Venue / Authors
2024 J jnl
Balancing Molecular Size, Activity, Permeability, and Other Properties: Drug Candidates in the Context of Their Chemical Structure Optimization.
J. Chem. Inf. Model.
Maximilian Beckers, Finton Sirockin, Nikolas Fechner, Nikolaus Stiefl
2023 J jnl
PREFER: A New Predictive Modeling Framework for Molecular Discovery.
J. Chem. Inf. Model.
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
2023 J jnl
SIMPD: an algorithm for generating simulated time splits for validating machine learning approaches.
J. Cheminformatics
Gregory A. Landrum, Maximilian Beckers, Jessica Lanini, Nadine Schneider, Nikolaus Stiefl, Sereina Riniker
2022 J jnl
25 Years of Small-Molecule Optimization at Novartis: A Retrospective Analysis of Chemical Series Evolution.
J. Chem. Inf. Model.
Maximilian Beckers, Nikolas Fechner, Nikolaus Stiefl
2022 A* conf
Learning to Extend Molecular Scaffolds with Structural Motifs.
ICLR
Krzysztof Maziarz, Henry Richard Jackson-Flux, Pashmina Cameron, Finton Sirockin, Nadine Schneider, Nikolaus Stiefl, Marwin H. S. Segler, Marc Brockschmidt
2021 J jnl
GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning.
J. Chem. Inf. Model.
Carmen Esposito, Gregory A. Landrum, Nadine Schneider, Nikolaus Stiefl, Sereina Riniker
2021 J jnl
Learning to Extend Molecular Scaffolds with Structural Motifs.
CoRR
Krzysztof Maziarz, Henry Jackson-Flux, Pashmina Cameron, Finton Sirockin, Nadine Schneider, Nikolaus Stiefl, Marc Brockschmidt
2020 J jnl
Automated Identification of Chemical Series: Classifying like a Medicinal Chemist.
J. Chem. Inf. Model.
Franziska Kruger, Nikolas Fechner, Nikolaus Stiefl
2020 J jnl
Ten simple rules to power drug discovery with data science.
PLoS Comput. Biol.
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
2020 J jnl
rdScaffoldNetwork: The Scaffold Network Implementation in RDKit.
J. Chem. Inf. Model.
Franziska Kruger, Nikolaus Stiefl, Gregory A. Landrum
2019 J jnl
Drug Analogs from Fragment-Based Long Short-Term Memory Generative Neural Networks.
J. Chem. Inf. Model.
Mahendra Awale, Finton Sirockin, Nikolaus Stiefl, Jean-Louis Reymond
2018 J jnl
xMaP - An Interpretable Alignment-Free Four-Dimensional Quantitative Structure-Activity Relationship Technique Based on Molecular Surface Properties and Conformer Ensembles.
J. Chem. Inf. Model.
Jan Dreher, Josef Scheiber, Nikolaus Stiefl, Knut Baumann
2017 J jnl
Chemical Topic Modeling: Exploring Molecular Data Sets Using a Common Text-Mining Approach.
J. Chem. Inf. Model.
Nadine Schneider, Nikolas Fechner, Gregory A. Landrum, Nikolaus Stiefl
2016 J jnl
What's What: The (Nearly) Definitive Guide to Reaction Role Assignment.
J. Chem. Inf. Model.
Nadine Schneider, Nikolaus Stiefl, Gregory A. Landrum
2015 J jnl
FOCUS - Development of a Global Communication and Modeling Platform for Applied and Computational Medicinal Chemists.
J. Chem. Inf. Model.
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
2014 J jnl
Bringing the MMFF force field to the RDKit: implementation and validation.
J. Cheminformatics
Paolo Tosco, Nikolaus Stiefl, Gregory A. Landrum
2014 J jnl
The integration of Open3DTOOLS into the RDKit and KNIME.
J. Cheminformatics
Paolo Tosco, Nikolaus Stiefl, Gregory A. Landrum
2011 J jnl
Making sure there's a "give" associated with the "take": producing and using open-source software in big pharma.
J. Cheminformatics
Gregory A. Landrum, Richard A. Lewis, Andrew Palmer, Nikolaus Stiefl, Anna Vulpetti
2007 J jnl
Evaluation of machine-learning methods for ligand-based virtual screening.
J. Comput. Aided Mol. Des.
Beining Chen, Robert F. Harrison, George Papadatos, Peter Willett, David J. Wood, Xiao Qing Lewell, Paulette A. Greenidge, Nikolaus Stiefl
2006 J jnl
A Knowledge-Based Weighting Approach to Ligand-Based Virtual Screening.
J. Chem. Inf. Model.
Nikolaus Stiefl, Andrea Zaliani
2006 J jnl
ErG: 2D Pharmacophore Descriptions for Scaffold Hopping.
J. Chem. Inf. Model.
Nikolaus Stiefl, Ian A. Watson, Knut Baumann, Andrea Zaliani
2005 J jnl
Structure-Based Validation of the 3D-QSAR Technique MaP.
J. Chem. Inf. Model.
Nikolaus Stiefl, Knut Baumann
2004 J jnl
Validation tools for variable subset regression.
J. Comput. Aided Mol. Des.
Knut Baumann, Nikolaus Stiefl
2003 J jnl
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.
Nikolaus Stiefl, Gerhard Bringmann, Christian Rummey, Knut Baumann