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
Published in Frontiers in pharmacology (05.11.2019)
Published in Frontiers in pharmacology (05.11.2019)
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Journal Article
What can we learn from molecular dynamics simulations for GPCR drug design?
Tautermann, Christofer S, Seeliger, Daniel, Kriegl, Jan M
Published in Computational and structural biotechnology journal (01.01.2015)
Published in Computational and structural biotechnology journal (01.01.2015)
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Form follows function: Shape analysis of protein cavities for receptor-based drug design
Weisel, Martin, Proschak, Ewgenij, Kriegl, Jan M, Schneider, Gisbert
Published in Proteomics (Weinheim) (01.01.2009)
Published in Proteomics (Weinheim) (01.01.2009)
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A Composite Model for hERG Blockade
Kramer, Christian, Beck, Bernd, Kriegl, Jan M., Clark, Timothy
Published in ChemMedChem (15.02.2008)
Published in ChemMedChem (15.02.2008)
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Journal Article
Architectural Repertoire of Ligand-Binding Pockets on Protein Surfaces
Weisel, Martin, Kriegl, Jan M, Schneider, Gisbert
Published in Chembiochem : a European journal of chemical biology (01.03.2010)
Published in Chembiochem : a European journal of chemical biology (01.03.2010)
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Journal Article
Computer-aided drug design at Boehringer Ingelheim
Muegge, Ingo, Bergner, Andreas, Kriegl, Jan M.
Published in Journal of computer-aided molecular design (01.03.2017)
Published in Journal of computer-aided molecular design (01.03.2017)
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Journal Article
Structural Dynamics in the Active Site of Murine Neuroglobin and Its Effects on Ligand Binding
Nienhaus, Karin, Kriegl, Jan M., Nienhaus, G. Ulrich
Published in The Journal of biological chemistry (28.05.2004)
Published in The Journal of biological chemistry (28.05.2004)
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Journal Article
Ligand Dynamics in a Protein Internal Cavity
Kriegl, Jan M., Nienhaus, Karin, Deng, Pengchi, Fuchs, Jochen, Nienhaus, G. Ulrich
Published in Proceedings of the National Academy of Sciences - PNAS (10.06.2003)
Published in Proceedings of the National Academy of Sciences - PNAS (10.06.2003)
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A support vector machine approach to classify human cytochrome P450 3A4 inhibitors
Kriegl, Jan M, Arnhold, Thomas, Beck, Bernd, Fox, Thomas
Published in Journal of computer-aided molecular design (01.03.2005)
Published in Journal of computer-aided molecular design (01.03.2005)
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From Molecular Shape to Potent Bioactive Agents I: Bioisosteric Replacement of Molecular Fragments
Proschak, Ewgenij, Zettl, Heiko, Tanrikulu, Yusuf, Weisel, Martin, Kriegl, Jan M., Rau, Oliver, Schubert‐Zsilavecz, Manfred, Schneider, Gisbert
Published in ChemMedChem (12.01.2009)
Published in ChemMedChem (12.01.2009)
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Virtual clinical QT exposure-response studies – A translational computational approach
Aguado-Sierra, Jazmin, Dominguez-Gomez, Paula, Amar, Ani, Butakoff, Constantine, Leitner, Michael, Schaper, Stefan, Kriegl, Jan M., Darpo, Borje, Vazquez, Mariano, Rast, Georg
Published in Journal of pharmacological and toxicological methods (01.03.2024)
Published in Journal of pharmacological and toxicological methods (01.03.2024)
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The impact of data integrity on decision making in early lead discovery
Beck, Bernd, Seeliger, Daniel, Kriegl, Jan M.
Published in Journal of computer-aided molecular design (01.09.2015)
Published in Journal of computer-aided molecular design (01.09.2015)
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Journal Article
Designing Multi-target Compound Libraries with Gaussian Process Models
Bieler, Michael, Reutlinger, Michael, Rodrigues, Tiago, Schneider, Petra, Kriegl, Jan M., Schneider, Gisbert
Published in Molecular informatics (01.05.2016)
Published in Molecular informatics (01.05.2016)
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Journal Article
Self-Organizing Fuzzy Graphs for Structure-Based Comparison of Protein Pockets
Reisen, Felix, Weisel, Martin, Kriegl, Jan M., Schneider, Gisbert
Published in Journal of proteome research (03.12.2010)
Published in Journal of proteome research (03.12.2010)
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Journal Article
Computational approaches to predict drug metabolism
Czodrowski, Paul, Kriegl, Jan M, Scheuerer, Stefan, Fox, Thomas
Published in Expert opinion on drug metabolism & toxicology (01.01.2009)
Published in Expert opinion on drug metabolism & toxicology (01.01.2009)
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