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N. Stiefl · SciRah

Researcher profile · Semantic Scholar

N. Stiefl

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N. Stiefl — researcher profile on SciRah

h-index: 25
Works: 59
Citations: 2,468

Most-cited papers

Bringing the MMFF force field to the RDKit: implementation and validation
P. Tosco, N. Stiefl, G. Landrum
2014Journal of Cheminformatics253 citations Open access
Semantic Scholar
What's What: The (Nearly) Definitive Guide to Reaction Role Assignment
Nadine Schneider, N. Stiefl, G. Landrum
2016Journal of Chemical Information and Modeling240 citations
Semantic Scholar
GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning
C. Esposito, G. Landrum, Nadine Schneider, N. Stiefl +1 more
2021Journal of Chemical Information and Modeling192 citations Open access
Semantic Scholar
ErG: 2D Pharmacophore Descriptions for Scaffold Hopping
N. Stiefl, Ian A. Watson, K. Baumann, A. Zaliani
2006Journal of Chemical Information and Modeling183 citations
Semantic Scholar
Crystal structure of NLRP3 NACHT domain with an inhibitor defines mechanism of inflammasome inhibition.
C. Dekker, H. Mattes, Michael Wright, Andreas Boettcher +8 more
2021Journal of Molecular Biology159 citations
Semantic Scholar
Structural resemblances and comparisons of the relative pharmacological properties of imatinib and nilotinib.
P. Manley, N. Stiefl, S. Cowan-Jacob, Susan Kaufman +5 more
2010Bioorganic & Medicinal Chemistry159 citations Open access
Semantic Scholar
Learning to Extend Molecular Scaffolds with Structural Motifs
Krzysztof Maziarz, Henry Jackson-Flux, Pashmina Cameron, F. Sirockin +4 more
2021International Conference on Learning Representations112 citations
Semantic Scholar
Evaluation of machine-learning methods for ligand-based virtual screening
Bei-Ning Chen, R. F. Harrison, G. Papadatos, P. Willett +4 more
2007J. Comput. Aided Mol. Des.111 citations
Semantic Scholar
Validation tools for variable subset regression
K. Baumann, N. Stiefl
2004J. Comput. Aided Mol. Des.69 citations
Semantic Scholar
Evolution of Novartis' Small Molecule Screening Deck Design.
A. Schuffenhauer, Nadine Schneider, S. Hintermann, D. Auld +17 more
2020Journal of Medicinal Chemistry57 citations
Semantic Scholar
A new lead for nonpeptidic active-site-directed inhibitors of the severe acute respiratory syndrome coronavirus main protease discovered by a combination of screening and docking methods.
U. Kaeppler, N. Stiefl, M. Schiller, R. Vičík +7 more
2005Journal of Medicinal Chemistry56 citations
Semantic Scholar
rdScaffoldNetwork: The Scaffold Network Implementation in RDKit
Franziska Kruger, N. Stiefl, G. Landrum
2020Journal of Chemical Information and Modeling54 citations
Semantic Scholar
Drug Analogs from Fragment-Based Long Short-Term Memory Generative Neural Networks
Mahendra Awale, F. Sirockin, N. Stiefl, J. Reymond
2018Journal of Chemical Information and Modeling50 citations Open access
Semantic Scholar
Mapping property distributions of molecular surfaces: algorithm and evaluation of a novel 3D quantitative structure-activity relationship technique.
N. Stiefl, K. Baumann
2003Journal of Medicinal Chemistry50 citations Open access
Semantic Scholar
Aziridide‐Based Inhibitors of Cathepsin L: Synthesis, Inhibition Activity, and Docking Studies
R. Vičík, M. Busemann, C. Gelhaus, N. Stiefl +8 more
2006ChemMedChem49 citations
Semantic Scholar
Synthesis, Biological Activity, and Docking Studies of New Acetylcholinesterase Inhibitors of the Bispyridinium Type
Petra Kapková, N. Stiefl, Ulf Sürig, B. Engels +2 more
2003Archiv der Pharmazie44 citations
Semantic Scholar
Discovery of Potent, Orally Bioavailable, Tricyclic NLRP3 Inhibitors.
J. Velcicky, P. Janser, N. Gommermann, Silke Brenneisen +14 more
2024Journal of Medicinal Chemistry42 citations Open access
Semantic Scholar
SIMPD: an algorithm for generating simulated time splits for validating machine learning approaches
G. Landrum, Maximilian Beckers, J. Lanini, Nadine Schneider +2 more
2023Journal of Cheminformatics41 citations Open access
Semantic Scholar
Extracting medicinal chemistry intuition via preference machine learning
O. Choung, Riccardo Vianello, M. Segler, N. Stiefl +1 more
2023Nature Communications39 citations Open access
Semantic Scholar
Discovery of NP3-253, a Potent Brain Penetrant Inhibitor of the NLRP3 Inflammasome.
Angela Mackay, J. Velcicky, N. Gommermann, Henri Mattes +22 more
2024Journal of Medicinal Chemistry38 citations Open access
Semantic Scholar
Machine Learning for Fast, Quantum Mechanics-Based Approximation of Drug Lipophilicity
Clemens Isert, Jimmy C. Kromann, N. Stiefl, Gisbert Schneider +1 more
2023ACS Omega38 citations Open access
Semantic Scholar
Screening of electrophilic compounds yields an aziridinyl peptide as new active-site directed SARS-CoV main protease inhibitor
Erika Martina, N. Stiefl, Björn Degel, F. Schulz +6 more
2005Bioorganic & Medicinal Chemistry Letters37 citations Open access
Semantic Scholar
The changing landscape of medicinal chemistry optimization
Anita Rácz, Levente M. Mihalovits, Maximilian Beckers, N. Fechner +7 more
2025Nature reviews. Drug discovery35 citations
Semantic Scholar
Prediction of Small-Molecule Developability Using Large-Scale In Silico ADMET Models.
Maximilian Beckers, Noé Sturm, F. Sirockin, N. Fechner +1 more
2023Journal of Medicinal Chemistry29 citations
Semantic Scholar
X‐ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan–McDermid Syndrome
J. Kallen, Christian Bergsdorf, B. Arnaud, M. Bernhard +20 more
2018ChemMedChem26 citations
Semantic Scholar
25 Years of Small-Molecule Optimization at Novartis: A Retrospective Analysis of Chemical Series Evolution
Maximilian Beckers, N. Fechner, N. Stiefl
2022Journal of Chemical Information and Modeling25 citations
Semantic Scholar
Chemical Topic Modeling: Exploring Molecular Data Sets Using a Common Text-Mining Approach
Nadine Schneider, N. Fechner, G. Landrum, N. Stiefl
2017Journal of Chemical Information and Modeling24 citations Open access
Semantic Scholar
FOCUS - Development of a Global Communication and Modeling Platform for Applied and Computational Medicinal Chemists
N. Stiefl, Peter Gedeck, Donovan N. Chin, P. Hunt +18 more
2015Journal of Chemical Information and Modeling21 citations
Semantic Scholar
Probing the pharmacophore for allosteric ligands of muscarinic M2 receptors: SAR and QSAR studies in a series of bisquaternary salts of caracurine V and related ring systems.
D. Zlotos, Stefan Buller, N. Stiefl, K. Baumann +1 more
2004Journal of Medicinal Chemistry21 citations
Semantic Scholar
Evaluation of extended parameter sets for the 3D-QSAR technique MaP: Implications for interpretability and model quality exemplified by antimalarially active naphthylisoquinoline alkaloids
N. Stiefl, G. Bringmann, C. Rummey, K. Baumann
2003J. Comput. Aided Mol. Des.21 citations
Semantic Scholar
The integration of Open3DTOOLS into the RDKit and KNIME
P. Tosco, N. Stiefl, G. Landrum
2014Journal of Cheminformatics20 citations Open access
Semantic Scholar
A Knowledge-Based Weighting Approach to Ligand-Based Virtual Screening
N. Stiefl, A. Zaliani
2006Journal of Chemical Information and Modeling19 citations
Semantic Scholar
An artiﬁcial intelligence approach to pro-actively inspire drug discovery with recommendations.
Steven L. Rohall, Lydia Auch, J. Gable, Jacob Gora +7 more
2020Journal of Medicinal Chemistry18 citations
Semantic Scholar
Medicinal Chemistry Aware Database GDBMedChem
Mahendra Awale, F. Sirockin, N. Stiefl, J. Reymond
2019Molecular Informatics16 citations Open access
Semantic Scholar
Making sure there's a "give" associated with the "take": producing and using open-source software in big pharma
G. Landrum, Richard P. I. Lewis, Andrew Palmer, N. Stiefl +1 more
2011Journal of Cheminformatics16 citations Open access
Semantic Scholar
Chemical Reactivity Prediction: Current Methods and Different Application Areas
P. Ertl, Grégori Gerebtzoff, Richard A. Lewis, Hagen Muenkler +4 more
2021Molecular Informatics14 citations
Semantic Scholar
Ten simple rules to power drug discovery with data science
E. Ferrero, S. Brachat, J. Jenkins, Philippe Marc +9 more
2020PLoS Comput. Biol.13 citations Open access
Semantic Scholar
Automated Identification of Chemical Series: Classifying like a Medicinal Chemist
Franziska Kruger, N. Fechner, N. Stiefl
2020Journal of Chemical Information and Modeling12 citations
Semantic Scholar
xMaP - An Interpretable Alignment-Free Four-Dimensional Quantitative Structure-Activity Relationship Technique Based on Molecular Surface Properties and Conformer Ensembles
Jan Dreher, J. Scheiber, N. Stiefl, K. Baumann
2018Journal of Chemical Information and Modeling12 citations
Semantic Scholar
PREFER: A New Predictive Modeling Framework for Molecular Discovery
J. Lanini, Gianluca Santarossa, F. Sirockin, Richard A. Lewis +8 more
2023Journal of Chemical Information and Modeling11 citations
Semantic Scholar
Progress in the Discovery of BCR-ABL Kinase Inhibitors for the Treatment of Leukemia
P. Manley, N. Stiefl
20179 citations
Semantic Scholar
Structure-Based Validation of the 3D-QSAR Technique MaP
N. Stiefl, K. Baumann
2005Journal of Chemical Information and Modeling8 citations
Semantic Scholar
Discovery of a novel 2-aminopyrazine-3-carboxamide as a potent and selective inhibitor of Activin Receptor-Like Kinase-2 (ALK2) for the treatment of fibrodysplasia ossificans progressiva.
Thomas Ullrich, Luca Arista, Sven Weiler, Sylvie Teixeira‐Fouchard +5 more
2022Bioorganic & Medicinal Chemistry Letters7 citations Open access
Semantic Scholar
Learning chemical intuition from humans in the loop
O. Choung, Riccardo Vianello, M. Segler, N. Stiefl +1 more
20236 citations
Semantic Scholar
Is that a scientific publication or an advertisement? Reproducibility, source code and data in the computational chemistry literature.
G. Landrum, N. Stiefl
2012Future Medicinal Chemistry6 citations
Semantic Scholar
ErG: 2D Pharmacophore Descriptions for Scaffold Hopping.
N. Stiefl, Ian A. Watson, K. Baumann, A. Zaliani
20066 citations
Semantic Scholar
Balancing Molecular Size, Activity, Permeability, and Other Properties: Drug Candidates in the Context of Their Chemical Structure Optimization
Maximilian Beckers, F. Sirockin, N. Fechner, N. Stiefl
2024Journal of Chemical Information and Modeling4 citations
Semantic Scholar
Medicinal Chemistry Database GDBMedChem
Mahendra Awale, F. Sirockin, N. Stiefl, J. Reymond
20192 citations Open access
Semantic Scholar
Discovery and Characterization of Zilurgisertib, a Potent and Selective Inhibitor of Activin Receptor-like Kinase‑2 (ALK2) for the Treatment of Fibrodysplasia Ossificans Progressiva.
Thomas Ullrich, Sabine Guth, Luca Arista, Sven Weiler +7 more
2025ACS Medicinal Chemistry Letters1 citations
Semantic Scholar
Reducing the Concepts of Data Science and Machine Learning to Tools for the Bench Chemist.
Richard A. Lewis, P. Ertl, Nadine Schneider, N. Stiefl
2019Chimia (Basel)1 citations Open access
Semantic Scholar

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Nadine Schneider

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