Nikolaus Stiefl: search on Z-Library

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1

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

Paolo Tosco,Nikolaus Stiefl,Gregory Landrum

Journal:

Journal of Cheminformatics

Year:

2014

Language:

english

File:

PDF, 194 KB

english, 2014

2

Chemical topic modeling: Exploring molecular datasets using a common text-mining approach

Schneider, Nadine, Fechner, Nikolas, Landrum, Gregory A., Stiefl, Nikolaus

Journal:

Journal of Chemical Information and Modeling

Year:

2017

Language:

english

File:

PDF, 4.76 MB

english, 2017

3

Reducing the Concepts of Data Science and Machine Learning to Tools for the Bench Chemist

Lewis, Richard A., Ertl, Peter, Schneider, Nadine, Stiefl, Nikolaus

Journal:

CHIMIA International Journal for Chemistry

Year:

2019

File:

PDF, 1.05 MB

2019

4

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

Schneider, Nadine, Stiefl, Nikolaus, Landrum, Gregory A.

Journal:

Journal of Chemical Information and Modeling

Year:

2016

Language:

english

File:

PDF, 3.36 MB

english, 2016

5

Practical Aspects of Machine Learning for the Design-Synthesis-Purify-Assay Workflow

Sirockin, Finton, Stiefl, Nikolaus

Journal:

CHIMIA International Journal for Chemistry

Year:

2018

Language:

english

File:

PDF, 126 KB

english, 2018

6

The integration of Open3DTOOLS into the RDKit and KNIME

Tosco, Paolo, Stiefl, Nikolaus, Landrum, Greg

Journal:

Journal of Cheminformatics

Year:

2014

Language:

english

File:

PDF, 75 KB

english, 2014

7

rdScaffoldNetwork: the scaffold network implementation in RDKit

Kruger, Franziska, Stiefl, Nikolaus, Landrum, Gregory A.

Journal:

Journal of Chemical Information and Modeling

Year:

2020

File:

PDF, 154 KB

2020

8

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

Stiefl, Nikolaus, Zaliani, Andrea

Journal:

Journal of Chemical Information and Modeling

Year:

2006

Language:

english

File:

PDF, 143 KB

english, 2006

9

Automated identification of chemical series: Classifying like a medicinal chemist

Kruger, Franziska, Fechner, Nikolas, Stiefl, Nikolaus

Journal:

Journal of Chemical Information and Modeling

Year:

2020

File:

PDF, 1.50 MB

2020

10

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

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

Journal:

Journal of Cheminformatics

Year:

2011

Language:

english

File:

PDF, 163 KB

english, 2011

11

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

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

Journal:

Journal of Chemical Information and Modeling

Year:

2019

File:

PDF, 1.79 MB

2019

12

xMaP – An interpretable alignment-free 4D-QSAR technique based on molecular surface properties and conformer ensembles

Dreher, Jan, Scheiber, Josef, Stiefl, Nikolaus, Baumann, Knut

Journal:

Journal of Chemical Information and Modeling

Year:

2017

Language:

english

File:

PDF, 1.48 MB

english, 2017

13

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 Greenidge, Nikolaus Stiefl

Journal:

Journal of Computer-Aided Molecular Design

Year:

2007

Language:

english

File:

PDF, 232 KB

english, 2007

14

Structural resemblances and comparisons of the relative pharmacological properties of imatinib and nilotinib

Paul W. Manley, Nikolaus Stiefl, Sandra W. Cowan-Jacob, Susan Kaufman, Jürgen Mestan, Markus Wartmann, Marion Wiesmann, Richard Woodman, Neil Gallagher

Journal:

Bioorganic & Medicinal Chemistry

Year:

2010

Language:

english

File:

PDF, 1.05 MB

english, 2010

15

Is that a scientific publication or an advertisement? Reproducibility, source code and data in the computational chemistry literature

Landrum, Gregory A, Stiefl, Nikolaus

Journal:

Future Medicinal Chemistry

Year:

2012

Language:

english

File:

PDF, 721 KB

english, 2012

16

Screening of electrophilic compounds yields an aziridinyl peptide as new active-site directed SARS-CoV main protease inhibitor

Erika Martina, Nikolaus Stiefl, Björn Degel, Franziska Schulz, Alexander Breuning, Markus Schiller, Radim Vicik, Knut Baumann, John Ziebuhr, Tanja Schirmeister

Journal:

Bioorganic & Medicinal Chemistry Letters

Year:

2005

Language:

english

File:

PDF, 176 KB

english, 2005

17

Validation tools for variable subset regression

Knut Baumann, Nikolaus Stiefl

Journal:

Journal of Computer-Aided Molecular Design

Year:

2004

Language:

english

File:

PDF, 213 KB

english, 2004

18

Aziridide-Based Inhibitors of Cathepsin L: Synthesis, Inhibition Activity, and Docking Studies

Radim Vicik, Matthias Busemann, Christoph Gelhaus, Nikolaus Stiefl, Josef Scheiber, Werner Schmitz, Franziska Schulz, Milena Mladenovic, Bernd Engels, Matthias Leippe, Knut Baumann, Tanja Schirmeister

Journal:

Year:

2006

Language:

english

File:

PDF, 379 KB

english, 2006

19

Probing the Pharmacophore for Allosteric Ligands of Muscarinic M 2 Receptors: SAR and QSAR Studies in a Series of Bisquaternary Salts of Caracurine V and Related Ring Systems

Zlotos, Darius P., Buller, Stefan, Stiefl, Nikolaus, Baumann, Knut, Mohr, Klaus

Journal:

Journal of Medicinal Chemistry

Year:

2004

Language:

english

File:

PDF, 278 KB

english, 2004

20

An artiï¬cial intelligence approach to pro-actively inspire drug discovery with recommendations

Rohall, Steven, Auch, Lydia, Gable, Jonathan, Gora, Jacob, Jansen, Johanna M., Lu, Yipin, Martin, Eric J., Pancost, Margaret, Shirley, Bill, Stiefl, Nikolaus, Lindvall, Mika K

Journal:

Journal of Medicinal Chemistry

Year:

2020

Language:

english

File:

PDF, 1.19 MB

english, 2020

21

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 ‖

Kaeppler, Ulrich, Stiefl, Nikolaus, Schiller, Markus, Vicik, Radim, Breuning, Alexander, Schmitz, Werner, Rupprecht, Daniel, Schmuck, Carsten, Baumann, Knut, Ziebuhr, John, Schirmeister, Tanja

Journal:

Journal of Medicinal Chemistry

Year:

2005

Language:

english

File:

PDF, 300 KB

english, 2005

22

ErG: 2D Pharmacophore Descriptions for Scaffold Hopping

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

Journal:

Journal of Chemical Information and Modeling

Year:

2006

Language:

english

File:

PDF, 433 KB

english, 2006

23

Medicinal Chemistry Aware Database GDBMedChem

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

Journal:

Molecular Informatics

Year:

2019

Language:

english

File:

PDF, 4.48 MB

english, 2019

24

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

Stiefl, Nikolaus, Baumann, Knut

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 459 KB

english, 2005

25

Reducing the Concepts of Data Science and Machine Learning to Tools for the Bench Chemist

Lewis, Richard A., Ertl, Peter, Schneider, Nadine, Stiefl, Nikolaus

Journal:

CHIMIA International Journal for Chemistry

Year:

2019

Language:

english

File:

PDF, 1.05 MB

english, 2019

26

Practical Aspects of Machine Learning for the Design-Synthesis-Purify-Assay Workflow

Sirockin, Finton, Stiefl, Nikolaus

Journal:

CHIMIA International Journal for Chemistry

Year:

2018

File:

PDF, 126 KB

2018

27

Synthesis, Biological Activity, and Docking Studies of New Acetylcholinesterase Inhibitors of the Bispyridinium Type

Petra Kapková, Nikolaus Stiefl, Ulf Sürig, Bernd Engels, Knut Baumann, Ulrike Holzgrabe

Journal:

Archiv der Pharmazie

Year:

2003

Language:

english

File:

PDF, 329 KB

english, 2003

28

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

Stiefl, Nikolaus, Gedeck, Peter, Chin, Donovan, Hunt, Peter, Lindvall, Mika, Spiegel, Katrin, Springer, Clayton, Biller, Scott, Buenemann, Christoph, Kanazawa, Takanori, Kato, Mitsunori, Lewis, Richar

Journal:

Journal of Chemical Information and Modeling

Year:

2015

Language:

english

File:

PDF, 870 KB

english, 2015

29

Mapping Property Distributions of Molecular Surfaces: Algorithm and Evaluation of a Novel 3D Quantitative Structure−Activity Relationship Technique

Stiefl, Nikolaus, Baumann, Knut

Journal:

Journal of Medicinal Chemistry

Year:

2003

Language:

english

File:

PDF, 718 KB

english, 2003

30

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

Nikolaus Stiefl, Knut Baumann

Journal:

Year:

2005

File:

PDF, 8 KB

2005

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