Jan Kriegl : rechercher sur Z-Library

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1

Quantum-mechanical tunneling of water in heme proteins

Don C. Lamb, Jan Kriegl, Klaus Kastens, G. Ulrich Nienhaus

Journal:

Journal of Physical Organic Chemistry

Année:

2000

Langue:

english

Fichier:

PDF, 78 KB

english, 2000

2

Computer-aided drug design at Boehringer Ingelheim

Muegge, Ingo, Bergner, Andreas, Kriegl, Jan M.

Journal:

Journal of Computer-Aided Molecular Design

Année:

2017

Langue:

english

Fichier:

PDF, 994 KB

english, 2017

3

Architectural Repertoire of Ligand-Binding Pockets on Protein Surfaces

Martin Weisel, Jan M. Kriegl, Gisbert Schneider

Journal:

Année:

2010

Langue:

english

Fichier:

PDF, 552 KB

english, 2010

4

Onion design and its application to a pharmaceutical QSAR problem

Lennart Eriksson, Thomas Arnhold, Bernd Beck, Thomas Fox, Erik Johansson, Jan M. Kriegl

Journal:

Journal of Chemometrics

Année:

2004

Langue:

english

Fichier:

PDF, 842 KB

english, 2004

5

A Composite Model for hERG Blockade

Christian Kramer, Bernd Beck, Jan M. Kriegl, Timothy Clark

Journal:

Année:

2008

Langue:

english

Fichier:

PDF, 704 KB

english, 2008

6

From Molecular Shape to Potent Bioactive Agents I: Bioisosteric Replacement of Molecular Fragments

Ewgenij Proschak, Heiko Zettl, Yusuf Tanrikulu, Martin Weisel, Jan M. Kriegl, Oliver Rau, Manfred Schubert-Zsilavecz, Gisbert Schneider

Journal:

Année:

2009

Langue:

english

Fichier:

PDF, 542 KB

english, 2009

7

Cover Picture: A Composite Model for hERG Blockade (ChemMedChem 2/2008)

Christian Kramer, Bernd Beck, Jan M. Kriegl, Timothy Clark

Journal:

Année:

2008

Langue:

english

Fichier:

PDF, 618 KB

english, 2008

8

Target Profile Prediction: Cross-Activation of Peroxisome Proliferator-Activated Receptor (PPAR) and Farnesoid X Receptor (FXR)

Ramona Steri, Petra Schneider, Alexander Klenner, Matthias Rupp , Jan M. Kriegl, Manfred Schubert-Zsilavecz, Gisbert Schneider

Journal:

Molecular Informatics

Année:

2010

Langue:

english

Fichier:

PDF, 281 KB

english, 2010

9

Form follows function: Shape analysis of protein cavities for receptor-based drug design

Martin Weisel, Ewgenij Proschak, Jan M. Kriegl, Gisbert Schneider

Journal:

Année:

2009

Langue:

english

Fichier:

PDF, 359 KB

english, 2009

10

Prediction of Human Cytochrome P450 Inhibition Using Support Vector Machines

Jan M. Kriegl, Thomas Arnhold, Bernd Beck, Thomas Fox

Journal:

Molecular Informatics

Année:

2005

Langue:

english

Fichier:

PDF, 402 KB

english, 2005

11

A support vector machine approach to classify human cytochrome P450 3A4 inhibitors

Jan M. Kriegl, Thomas Arnhold, Bernd Beck, Thomas Fox

Journal:

Journal of Computer-Aided Molecular Design

Année:

2005

Langue:

english

Fichier:

PDF, 533 KB

english, 2005

12

Mining Electronic Laboratory Notebooks: Analysis, Retrosynthesis, and Reaction Based Enumeration

Christ, Clara D., Zentgraf, Matthias, Kriegl, Jan M.

Journal:

Journal of Chemical Information and Modeling

Année:

2012

Langue:

english

Fichier:

PDF, 763 KB

english, 2012

13

Multivariate modeling of cytochrome P450 3A4 inhibition

Jan M. Kriegl, Lennart Eriksson, Thomas Arnhold, Bernd Beck, Erik Johansson, Thomas Fox

Journal:

European Journal of Pharmaceutical Sciences

Année:

2005

Langue:

english

Fichier:

PDF, 287 KB

english, 2005

14

Charge Recombination and Protein Dynamics in Bacterial Photosynthetic Reaction Centers Entrapped in a Sol-Gel Matrix

Kriegl, Jan M., Forster, Florian K., Nienhaus, G. Ulrich

Journal:

Biophysical Journal

Année:

2003

Langue:

english

Fichier:

PDF, 476 KB

english, 2003

15

Probing Electric Fields in Protein Cavities by Using the Vibrational Stark Effect of Carbon Monoxide

Lehle, Hartwig, Kriegl, Jan M., Nienhaus, Karin, Deng, Pengchi, Fengler, Stephanus, Nienhaus, G. Ulrich

Journal:

Biophysical Journal

Année:

2005

Langue:

english

Fichier:

PDF, 339 KB

english, 2005

16

Bias-Correction of Regression Models: A Case Study on hERG Inhibition

Hansen, Katja, Rathke, Fabian, Schroeter, Timon, Rast, Georg, Fox, Thomas, Kriegl, Jan M., Mika, Sebastian

Journal:

Journal of Chemical Information and Modeling

Année:

2009

Langue:

english

Fichier:

PDF, 306 KB

english, 2009

17

Structural Dynamics of Myoglobin: Effect of Internal Cavities on Ligand Migration and Binding †

Nienhaus, Karin, Deng, Pengchi, Kriegl, Jan M., Nienhaus, G. Ulrich

Journal:

Année:

2003

Langue:

english

Fichier:

PDF, 395 KB

english, 2003

18

Structural Dynamics of Myoglobin: Spectroscopic and Structural Characterization of Ligand Docking Sites in Myoglobin Mutant L29W †

Nienhaus, Karin, Deng, Pengchi, Kriegl, Jan M., Nienhaus, G. Ulrich

Journal:

Année:

2003

Langue:

english

Fichier:

PDF, 386 KB

english, 2003

19

Self-Organizing Fuzzy Graphs for Structure-Based Comparison of Protein Pockets

Reisen, Felix, Weisel, Martin, Kriegl, Jan M., Schneider, Gisbert

Journal:

Journal of Proteome Research

Année:

2010

Langue:

english

Fichier:

PDF, 3.39 MB

english, 2010

20

Computational approaches to predict drug metabolism

Czodrowski, Paul, Kriegl, Jan M, Scheuerer, Stefan, Fox, Thomas

Journal:

Expert Opinion on Drug Metabolism & Toxicology

Année:

2009

Langue:

english

Fichier:

PDF, 439 KB

english, 2009

21

What can we learn from molecular dynamics simulations for GPCR drug design?

Tautermann, Christofer S., Seeliger, Daniel, Kriegl, Jan M.

Journal:

Computational and Structural Biotechnology Journal

Année:

2015

Langue:

english

Fichier:

PDF, 4.31 MB

english, 2015

22

Rodent selectivity of piperidine-4-yl-1H-indoles, a series of CC chemokine receptor-3 (CCR3) antagonists: Insights from a receptor model

Kriegl, Jan M., Martyres, Domnic, Grundl, Marc A., Anderskewitz, Ralf, Dollinger, Horst, Rast, Georg, Schmid, Bernhard, Seither, Peter, Tautermann, Christofer S.

Journal:

Bioorganic & Medicinal Chemistry Letters

Année:

2015

Langue:

english

Fichier:

PDF, 2.33 MB

english, 2015

23

Machine Learning Techniques for In Silico Modeling of Drug Metabolism

Fox, Thomas, Kriegl, Jan

Journal:

Current Topics in Medicinal Chemistry

Année:

2006

Langue:

english

Fichier:

PDF, 206 KB

english, 2006

24

The impact of data integrity on decision making in early lead discovery

Beck, Bernd, Seeliger, Daniel, Kriegl, Jan M.

Journal:

Journal of Computer-Aided Molecular Design

Année:

2015

Langue:

english

Fichier:

PDF, 1.35 MB

english, 2015

25

Designing Multi-target Compound Libraries with Gaussian Process Models

Bieler, Michael, Reutlinger, Michael, Rodrigues, Tiago, Schneider, Petra, Kriegl, Jan M., Schneider, Gisbert

Journal:

Molecular Informatics

Année:

2016

Langue:

english

Fichier:

PDF, 736 KB

english, 2016

26

Applications of Deep-Learning in Exploiting Large-Scale and Heterogeneous Compound Data in Industrial Pharmaceutical Research

David, Laurianne, Arús-Pous, Josep, Karlsson, Johan, Engkvist, Ola, Bjerrum, Esben Jannik, Kogej, Thierry, Kriegl, Jan M., Beck, Bernd, Chen, Hongming

Journal:

Frontiers in Pharmacology

Année:

2019

Fichier:

PDF, 1.69 MB

2019