Gisbert Schneider

Gisbert Schneider

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Gisbert Schneider

Publications by authors named "Gisbert Schneider"

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Identification of Synthetic Activators of Cancer Cell Migration by Hybrid Deep Learning.

Chembiochem 2020 Feb 14;21(4):500-507. Epub 2019 Nov 14.

Swiss Federal Institute of Technology (ETH), Department of Chemistry and Applied Biosciences, RETHINK, Vladimir-Prelog-Weg 4, 8093, Zürich, Switzerland.

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http://dx.doi.org/10.1002/cbic.201900346DOI Listing
February 2020

Structural insights into the interaction of botulinum neurotoxin a with its neuronal receptor SV2C.

Toxicon 2020 Feb 26;175:36-43. Epub 2019 Nov 26.

Laboratory of Biomolecular Research, Division of Biology and Chemistry, Paul Scherrer Institute, 5232 Villigen PSI, Switzerland. Electronic address:

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http://dx.doi.org/10.1016/j.toxicon.2019.11.010DOI Listing
February 2020

Bidirectional Molecule Generation with Recurrent Neural Networks.

J Chem Inf Model 2020 Jan 16. Epub 2020 Jan 16.

Department of Chemistry and Applied Biosciences, RETHINK , ETH Zurich , Vladimir-Prelog-Weg 4 , 8093 Zurich , Switzerland.

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http://dx.doi.org/10.1021/acs.jcim.9b00943DOI Listing
January 2020

Molecular Design with Generative Long Short-term Memory.

Chimia (Aarau) 2019 Dec;73(12):1006-1011

ETH Zurich, Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, CH-8093 Zurich, Switzerland;, Email:

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http://dx.doi.org/10.2533/chimia.2019.1006DOI Listing
December 2019

Synthetic Activators of Cell Migration Designed by Constructive Machine Learning.

ChemistryOpen 2019 Oct 23;8(10):1303-1308. Epub 2019 Oct 23.

ETH Zurich, Department of Chemistry and Applied Biosciences Vladimir-Prelog-Weg 4 CH-8093 Zurich Switzerland.

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http://dx.doi.org/10.1002/open.201900222DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6807213PMC
October 2019

Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery.

Chem Rev 2019 Sep 11;119(18):10520-10594. Epub 2019 Jul 11.

State Key Laboratory of Biotherapy and Cancer Center, West China Hospital , Sichuan University , Chengdu , Sichuan 610041 , China.

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http://dx.doi.org/10.1021/acs.chemrev.8b00728DOI Listing
September 2019

Automated De Novo Drug Design: Are We Nearly There Yet?

Angew Chem Int Ed Engl 2019 Aug 17;58(32):10792-10803. Epub 2019 May 17.

Charles River, 6-9 Spire Green Centre, Harlow, Essex, CM19 5TR, UK.

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http://dx.doi.org/10.1002/anie.201814681DOI Listing
August 2019

In silico design and optimization of selective membranolytic anticancer peptides.

Sci Rep 2019 Aug 2;9(1):11282. Epub 2019 Aug 2.

Department of Chemistry and Applied Biosciences, ETH Zurich, Zurich, Switzerland.

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http://dx.doi.org/10.1038/s41598-019-47568-9DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6677754PMC
August 2019

In Silico Target Prediction for Small Molecules.

Methods Mol Biol 2019 ;1888:273-309

Department of Chemistry and Applied Biosciences, Swiss Federal Institute of Technology (ETH), Zurich, Switzerland.

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http://dx.doi.org/10.1007/978-1-4939-8891-4_16DOI Listing
June 2019

Design of Natural-Product-Inspired Multitarget Ligands by Machine Learning.

ChemMedChem 2019 Jun 16;14(12):1129-1134. Epub 2019 May 16.

Department of Chemistry and Applied Biosciences, RETHINK, ETH Zurich, Vladimir-Prelog-Weg 4, 8093, Zurich, Switzerland.

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https://onlinelibrary.wiley.com/doi/abs/10.1002/cmdc.2019000
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http://dx.doi.org/10.1002/cmdc.201900097DOI Listing
June 2019

Identification of Chemokine Ligands by Biochemical Fragmentation and Simulated Peptide Evolution.

Angew Chem Int Ed Engl 2019 May 15;58(21):7138-7142. Epub 2019 Apr 15.

Swiss Federal Institute of Technology (ETH), Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, 8093, Zurich, Switzerland.

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http://dx.doi.org/10.1002/anie.201902022DOI Listing
May 2019

Gaussian Process Regression Models for the Prediction of Hydrogen Bond Acceptor Strengths.

Mol Inform 2019 04 25;38(4):e1800115. Epub 2018 Nov 25.

Bayer AG, Pharmaceuticals, R&D, 42096, Wuppertal, Germany.

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http://doi.wiley.com/10.1002/minf.201800115
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http://dx.doi.org/10.1002/minf.201800115DOI Listing
April 2019

De novo design of anticancer peptides by ensemble artificial neural networks.

J Mol Model 2019 Apr 5;25(5):112. Epub 2019 Apr 5.

Department of Chemistry and Applied Biosciences, RETHINK, ETH Zurich, Vladimir-Prelog-Weg 4, 8093, Zurich, Switzerland.

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http://dx.doi.org/10.1007/s00894-019-4007-6DOI Listing
April 2019

Simulated Molecular Evolution for Anticancer Peptide Design.

Angew Chem Int Ed Engl 2019 Feb 9;58(6):1674-1678. Epub 2019 Jan 9.

Department of Chemistry and Applied Biosciences, Swiss Federal Institute of Technology (ETH), Vladimir-Prelog-Weg 4, 8093, Zurich, Switzerland.

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http://doi.wiley.com/10.1002/anie.201811215
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http://dx.doi.org/10.1002/anie.201811215DOI Listing
February 2019

Discovery of Novel Molecular Frameworks of Farnesoid X Receptor Modulators by Ensemble Machine Learning.

ChemistryOpen 2019 Jan 6;8(1). Epub 2018 Dec 6.

Department of Chemistry and Applied Biosciences Swiss Federal Institute of Technology (ETH) Zurich Vladimir-Prelog-Weg 4 8093 Zurich Switzerland.

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http://dx.doi.org/10.1002/open.201800270DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6317921PMC
January 2019

Discovery of Novel Molecular Frameworks of Farnesoid X Receptor Modulators by Ensemble Machine Learning.

ChemistryOpen 2019 Jan 2;8(1):7-14. Epub 2018 Oct 2.

Department of Chemistry and Applied Biosciences Swiss Federal Institute of Technology (ETH) Zurich Vladimir-Prelog-Weg 4 8093 Zurich Switzerland.

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http://dx.doi.org/10.1002/open.201800156DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6317935PMC
January 2019

MetScore: Site of Metabolism Prediction Beyond Cytochrome P450 Enzymes.

ChemMedChem 2018 11 2;13(21):2281-2289. Epub 2018 Oct 2.

Bayer AG, Pharmaceuticals, Research & Development, 42096, Wuppertal, Germany.

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http://doi.wiley.com/10.1002/cmdc.201800309
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http://dx.doi.org/10.1002/cmdc.201800309DOI Listing
November 2018

Scaffold-Hopping from Synthetic Drugs by Holistic Molecular Representation.

Sci Rep 2018 11 7;8(1):16469. Epub 2018 Nov 7.

Swiss Federal Institute of Technology (ETH), Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, CH-8093, Zurich, Switzerland.

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http://www.nature.com/articles/s41598-018-34677-0
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http://dx.doi.org/10.1038/s41598-018-34677-0DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6220272PMC
November 2018

Polypharmacological Drug-target Inference for Chemogenomics.

Mol Inform 2018 09 24;37(9-10):e1800050. Epub 2018 May 24.

Department of Chemistry and Applied Biosciences, Swiss Federal Institute of Technology (ETH), Vladimir-Prelog-Weg 4, CH-8093, Zurich, Switzerland.

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http://dx.doi.org/10.1002/minf.201800050DOI Listing
September 2018

Combined Proteomic and In Silico Target Identification Reveal a Role for 5-Lipoxygenase in Developmental Signaling Pathways.

Cell Chem Biol 2018 09 28;25(9):1095-1106.e23. Epub 2018 Jun 28.

Max Planck Institut für Molekulare Physiologie, Otto-Hahn-Strasse 11, Dortmund 44227, Germany; Technische Universität Dortmund, Fakultät für Chemie und Chemische Biologie, Otto-Hahn-Strasse 6, Dortmund 44227, Germany. Electronic address:

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http://dx.doi.org/10.1016/j.chembiol.2018.05.016DOI Listing
September 2018

Lipophilicity prediction of peptides and peptide derivatives by consensus machine learning.

Medchemcomm 2018 Sep 22;9(9):1538-1546. Epub 2018 Aug 22.

Swiss Federal Institute of Technology (ETH) , Department of Chemistry and Applied Biosciences , Vladimir-Prelog-Weg 4 , 8093 Zürich , Switzerland . Email:

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http://xlink.rsc.org/?DOI=C8MD00370J
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http://dx.doi.org/10.1039/c8md00370jDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6151477PMC
September 2018

Quantification of hydrolyzed peptides and proteins by amino acid fluorescence.

J Pept Sci 2018 Aug 16;24(8-9):e3113. Epub 2018 Jul 16.

Department of Chemistry and Applied Biosciences, Institute of Pharmaceutical Sciences, Swiss Federal Institute of Technology (ETH), Vladimir-Prelog-Weg 4, 8093, Zuerich, Switzerland.

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http://dx.doi.org/10.1002/psc.3113DOI Listing
August 2018

Scaffold hopping from synthetic RXR modulators by virtual screening and design.

Medchemcomm 2018 Aug 6;9(8):1289-1292. Epub 2018 Jun 6.

Department of Chemistry and Applied Biosciences , Swiss Federal Institute of Technology (ETH) , Vladimir-Prelog-Weg 4 , CH-8093 Zurich , Switzerland . Email:

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http://xlink.rsc.org/?DOI=C8MD00134K
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http://dx.doi.org/10.1039/c8md00134kDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6096356PMC
August 2018

Total Synthesis of Ripostatin B and Structure-Activity Relationship Studies on Ripostatin Analogs.

J Org Chem 2018 07 29;83(13):7150-7172. Epub 2018 Mar 29.

Department of Chemistry and Applied Biosciences, Institute of Pharmaceutical Sciences , ETH Zürich , 8092 Zürich , Switzerland.

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http://pubs.acs.org/doi/10.1021/acs.joc.8b00193
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http://dx.doi.org/10.1021/acs.joc.8b00193DOI Listing
July 2018

Advancing drug discovery via GPU-based deep learning.

Expert Opin Drug Discov 2018 07 18;13(7):579-582. Epub 2018 Apr 18.

a Department of Chemistry and Applied Biosciences , Swiss Federal Institute of Technology (ETH) , Zurich , Switzerland.

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http://dx.doi.org/10.1080/17460441.2018.1465407DOI Listing
July 2018

Designing Anticancer Peptides by Constructive Machine Learning.

ChemMedChem 2018 07 29;13(13):1300-1302. Epub 2018 May 29.

Swiss Federal Institute of Technology (ETH), Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, 8093, Zurich, Switzerland.

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http://dx.doi.org/10.1002/cmdc.201800204DOI Listing
July 2018

Native Electrospray Ionization Mass Spectrometry Reveals Multiple Facets of Aptamer-Ligand Interactions: From Mechanism to Binding Constants.

J Am Chem Soc 2018 06 1;140(24):7486-7497. Epub 2018 Jun 1.

Department of Chemistry and Applied Bioscience , ETH Zürich , CH-8093 Zürich , Switzerland.

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http://dx.doi.org/10.1021/jacs.7b13044DOI Listing
June 2018

Computer-Assisted Discovery of Retinoid X Receptor Modulating Natural Products and Isofunctional Mimetics.

J Med Chem 2018 06 14;61(12):5442-5447. Epub 2018 Jun 14.

Department of Chemistry and Applied Biosciences , Swiss Federal Institute of Technology (ETH) , Vladimir-Prelog-Weg 4 , CH-8093 Zurich , Switzerland.

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http://dx.doi.org/10.1021/acs.jmedchem.8b00494DOI Listing
June 2018

Binding Specificities of Nanobody•Membrane Protein Complexes Obtained from Chemical Cross-Linking and High-Mass MALDI Mass Spectrometry.

Anal Chem 2018 04 4;90(8):5306-5313. Epub 2018 Apr 4.

Department of Chemistry and Applied Biosciences , ETH Zürich , Vladimir-Prelog-Weg 3 , 8093 Zurich , Switzerland.

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http://dx.doi.org/10.1021/acs.analchem.8b00236DOI Listing
April 2018

Automating drug discovery.

Nat Rev Drug Discov 2018 02 15;17(2):97-113. Epub 2017 Dec 15.

Swiss Federal Institute of Technology (ETH), Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, 8093 Zürich, Switzerland.

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http://dx.doi.org/10.1038/nrd.2017.232DOI Listing
February 2018

Recurrent Neural Network Model for Constructive Peptide Design.

J Chem Inf Model 2018 02 22;58(2):472-479. Epub 2018 Jan 22.

Swiss Federal Institute of Technology (ETH) , Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, CH-8093 Zurich, Switzerland.

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http://dx.doi.org/10.1021/acs.jcim.7b00414DOI Listing
February 2018

Generative Recurrent Networks for De Novo Drug Design.

Mol Inform 2018 01 2;37(1-2). Epub 2017 Nov 2.

Swiss Federal Institute of Technology (ETH), Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, 8093, Zurich, Switzerland.

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http://doi.wiley.com/10.1002/minf.201700111
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http://dx.doi.org/10.1002/minf.201700111DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5836943PMC
January 2018

De Novo Design of Bioactive Small Molecules by Artificial Intelligence.

Mol Inform 2018 01 10;37(1-2). Epub 2018 Jan 10.

Department of Chemistry and Applied Biosciences, Swiss Federal Institute of Technology (ETH), Vladimir-Prelog-Weg 4, CH-, 8093, Zurich, Switzerland.

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http://dx.doi.org/10.1002/minf.201700153DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5838524PMC
January 2018

Generative Models for Artificially-intelligent Molecular Design.

Mol Inform 2018 01;37(1-2)

Swiss Federal Institute of Technology (ETH), Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, CH-8093, Zurich, Switzerland.

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http://dx.doi.org/10.1002/minf.201880131DOI Listing
January 2018

Discovery of a Novel Inhibitor of the Hedgehog Signaling Pathway through Cell-based Compound Discovery and Target Prediction.

Angew Chem Int Ed Engl 2017 10 18;56(42):13021-13025. Epub 2017 Sep 18.

Abteilung für Chemische Biologie, Max-Planck-Institut für Molekulare Physiologie, Otto-Hahn-Straße 11, 44227, Dortmund, Germany.

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http://dx.doi.org/10.1002/anie.201707394DOI Listing
October 2017

modlAMP: Python for antimicrobial peptides.

Bioinformatics 2017 Sep;33(17):2753-2755

Department of Chemistry and Applied Biosciences, Swiss Federal Institute of Technology (ETH), CH-8093 Zurich, Switzerland.

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http://dx.doi.org/10.1093/bioinformatics/btx285DOI Listing
September 2017

A Computational Method for Unveiling the Target Promiscuity of Pharmacologically Active Compounds.

Angew Chem Int Ed Engl 2017 09 7;56(38):11520-11524. Epub 2017 Aug 7.

Department of Chemistry and Applied Biosciences, Swiss Federal Institute of Technology (ETH), Vladimir-Prelog-Weg 4, 8093, Zurich, Switzerland.

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http://dx.doi.org/10.1002/anie.201706376DOI Listing
September 2017

Peptide-Membrane Interaction between Targeting and Lysis.

ACS Chem Biol 2017 09 8;12(9):2254-2259. Epub 2017 Aug 8.

Department of Chemistry and Applied Biosciences, Swiss Federal Institute of Technology (ETH) , Vladimir-Prelog-Weg 4, 8093 Zurich, Switzerland.

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http://dx.doi.org/10.1021/acschembio.7b00504DOI Listing
September 2017

Exploring the Structural Space of the Galectin-1-Ligand Interaction.

Chembiochem 2017 08 22;18(15):1477-1481. Epub 2017 Jun 22.

Institute of Organic Chemistry, Julius Maximilians-Universität Würzburg, Am Hubland, 97074, Würzburg, Germany.

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http://dx.doi.org/10.1002/cbic.201700251DOI Listing
August 2017

Privileged Structures Revisited.

Angew Chem Int Ed Engl 2017 06 30;56(27):7971-7974. Epub 2017 May 30.

Department of Chemistry and Applied Biosciences, Swiss Federal Institute of Technology (ETH), Vladimir-Prelog-Weg 4, 8093, Zurich, Switzerland.

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http://dx.doi.org/10.1002/anie.201702816DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5502582PMC
June 2017

Site of Metabolism Prediction Based on ab initio Derived Atom Representations.

ChemMedChem 2017 04 4;12(8):606-612. Epub 2017 Apr 4.

Swiss Federal Institute of Technology (ETH), Department of Chemistry and Applied Biosciences, 8093, Zurich, Switzerland.

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http://dx.doi.org/10.1002/cmdc.201700097DOI Listing
April 2017

Macromolecular target prediction by self-organizing feature maps.

Expert Opin Drug Discov 2017 Mar 27;12(3):271-277. Epub 2016 Dec 27.

a Department of Chemistry and Applied Biosciences , Swiss Federal Institute of Technology (ETH) , Zurich , Switzerland.

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http://dx.doi.org/10.1080/17460441.2017.1274727DOI Listing
March 2017

Active learning for computational chemogenomics.

Future Med Chem 2017 03 6;9(4):381-402. Epub 2017 Mar 6.

Kyoto University Graduate School of Medicine, Center for Medical Education, Life Science Informatics Research Unit, Kyoto 606-8501, Japan.

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http://dx.doi.org/10.4155/fmc-2016-0197DOI Listing
March 2017

Scoring of de novo Designed Chemical Entities by Macromolecular Target Prediction.

Mol Inform 2017 01 19;36(1-2). Epub 2016 Sep 19.

Swiss Federal Institute of Technology (ETH), Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, CH-, 8093, Zurich, Switzerland.

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http://dx.doi.org/10.1002/minf.201600110DOI Listing
January 2017

Matrix-based Molecular Descriptors for Prospective Virtual Compound Screening.

Mol Inform 2017 01 21;36(1-2). Epub 2016 Sep 21.

Swiss Federal Institute of Technology (ETH), Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, 8093, Zurich, Switzerland.

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http://dx.doi.org/10.1002/minf.201600091DOI Listing
January 2017

New use of an old drug: inhibition of breast cancer stem cells by benztropine mesylate.

Oncotarget 2017 Jan;8(1):1007-1022

Institute of Pharmaceutical Sciences, Swiss Federal Institute of Technology, ETH Zürich, Zürich, Switzerland.

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http://dx.doi.org/10.18632/oncotarget.13537DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5352030PMC
January 2017

Bacterial serine protease HtrA as a promising new target for antimicrobial therapy?

Cell Commun Signal 2017 Jan 10;15(1). Epub 2017 Jan 10.

Division of Microbiology, University of Erlangen-Nuremberg, Staudtstr. 5, D-91058, Erlangen, Germany.

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http://dx.doi.org/10.1186/s12964-017-0162-5DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5223389PMC
January 2017

De novo Drug Design - Ye olde Scoring Problem Revisited.

Mol Inform 2017 01;36(1-2)

CSIRO Manufacturing, Bayview Ave, Clayton Vic., 3168, Australia.

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http://dx.doi.org/10.1002/minf.201681031DOI Listing
January 2017

Hybrid Network Model for "Deep Learning" of Chemical Data: Application to Antimicrobial Peptides.

Mol Inform 2017 01 10;36(1-2). Epub 2016 Mar 10.

Swiss Federal Institute of Technology (ETH), Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, CH-8093, Zurich, Switzerland.

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http://dx.doi.org/10.1002/minf.201600011DOI Listing
January 2017

Sparse Neural Network Models of Antimicrobial Peptide-Activity Relationships.

Mol Inform 2016 12 11;35(11-12):606-614. Epub 2016 Jul 11.

Swiss Federal Institute of Technology (ETH), Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, CH-8093, Zurich, Switzerland.

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http://dx.doi.org/10.1002/minf.201600029DOI Listing
December 2016

Deorphaning the Macromolecular Targets of the Natural Anticancer Compound Doliculide.

Angew Chem Int Ed Engl 2016 09 8;55(40):12408-11. Epub 2016 Sep 8.

Department of Chemistry and Applied Biosciences, Institute of Pharmaceutical Sciences, ETH Zürich, Wolfgang-Pauli-Strasse 10, 8093, Zürich, Switzerland.

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http://dx.doi.org/10.1002/anie.201605707DOI Listing
September 2016

From Complex Natural Products to Simple Synthetic Mimetics by Computational De Novo Design.

Angew Chem Int Ed Engl 2016 06 25;55(23):6789-92. Epub 2016 Apr 25.

Department of Chemistry and Applied Biosciences, Swiss Federal Institute of Technology (ETH), Vladimir-Prelog-Weg 4, 8093, Zurich, Switzerland.

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http://dx.doi.org/10.1002/anie.201601941DOI Listing
June 2016

Counting on natural products for drug design.

Nat Chem 2016 06 25;8(6):531-41. Epub 2016 Apr 25.

Swiss Federal Institute of Technology (ETH), Department of Chemistry and Applied Biosciences, Institute of Pharmaceutical Sciences, Vladimir-Prelog-Weg 4, 8093 Zürich, Switzerland.

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http://dx.doi.org/10.1038/nchem.2479DOI Listing
June 2016

Calcium binding protects E-cadherin from cleavage by Helicobacter pylori HtrA.

Gut Pathog 2016 6;8:29. Epub 2016 Jun 6.

Cancer Cluster Salzburg, Department of Molecular Biology, Division of Microbiology, Paris-Lodron University, Salzburg, Austria.

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http://dx.doi.org/10.1186/s13099-016-0112-6DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4895972PMC
June 2016

In Silico Adoption of an Orphan Nuclear Receptor NR4A1.

PLoS One 2015 13;10(8):e0135246. Epub 2015 Aug 13.

Computer-Chemie-Centrum der Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstraße 25, 91052, Erlangen, Germany; Centre for Molecular Design, School of Pharmacy and Biomolecular Sciences, University of Portsmouth, King Henry Building, Portsmouth, PO1 2DY, United Kingdom.

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http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0135246PLOS
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4535767PMC
May 2016

De Novo Design at the Edge of Chaos.

J Med Chem 2016 05 16;59(9):4077-86. Epub 2016 Feb 16.

Department of Chemistry and Applied Biosciences, Institute of Pharmaceutical Sciences, Swiss Federal Institute of Technology (ETH) , Vladimir-Prelog-Weg 4, 8093 Zürich, Switzerland.

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http://dx.doi.org/10.1021/acs.jmedchem.5b01849DOI Listing
May 2016

Designing Multi-target Compound Libraries with Gaussian Process Models.

Mol Inform 2016 05 2;35(5):192-8. Epub 2016 Mar 2.

Swiss Federal Institute of Technology (ETH) Zurich, Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, 8093 Zürich, Switzerland.

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http://dx.doi.org/10.1002/minf.201501012DOI Listing
May 2016

11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.

Authors:
Uli Fechner Chris de Graaf Andrew E Torda Stefan Güssregen Andreas Evers Hans Matter Gerhard Hessler Nicola J Richmond Peter Schmidtke Marwin H S Segler Mark P Waller Stefanie Pleik Joan-Emma Shea Zachary Levine Ryan Mullen Karina van den Broek Matthias Epple Hubert Kuhn Andreas Truszkowski Achim Zielesny Johannes Hans Fraaije Ruben Serral Gracia Stefan M Kast Krishna C Bulusu Andreas Bender Abraham Yosipof Oren Nahum Hanoch Senderowitz Timo Krotzky Robert Schulz Gerhard Wolber Stefan Bietz Matthias Rarey Markus O Zimmermann Andreas Lange Manuel Ruff Johannes Heidrich Ionut Onlia Thomas E Exner Frank M Boeckler Marcel Bermudez Dzmitry S Firaha Oldamur Hollóczki Barbara Kirchner Christofer S Tautermann Andrea Volkamer Sameh Eid Samo Turk Friedrich Rippmann Simone Fulle Noureldin Saleh Giorgio Saladino Francesco L Gervasio Elke Haensele Lee Banting David C Whitley Jana Sopkova-de Oliveira Santos Ronan Bureau Timothy Clark Achim Sandmann Harald Lanig Patrick Kibies Jochen Heil Franziska Hoffgaard Roland Frach Julian Engel Steven Smith Debjit Basu Daniel Rauh Oliver Kohlbacher Frank M Boeckler Jonathan W Essex Michael S Bodnarchuk Gregory A Ross Arndt R Finkelmann Andreas H Göller Gisbert Schneider Tamara Husch Christoph Schütter Andrea Balducci Martin Korth Fidele Ntie-Kang Stefan Günther Wolfgang Sippl Luc Meva'a Mbaze Fidele Ntie-Kang Conrad V Simoben Lydia L Lifongo Fidele Ntie-Kang Philip Judson Jiří Barilla Miloš V Lokajíček Hana Pisaková Pavel Simr Natalia Kireeva Alexandre Petrov Denis Ostroumov Vitaly P Solovev Vladislav S Pervov Nils-Ole Friedrich Kai Sommer Matthias Rarey Johannes Kirchmair Eugen Proschak Julia Weber Daniel Moser Lena Kalinowski Janosch Achenbach Mark Mackey Tim Cheeseright Gerrit Renner Gerrit Renner Torsten C Schmidt Jürgen Schram Marion Egelkraut-Holtus Albert van Oeyen Tuomo Kalliokoski Denis Fourches Akachukwu Ibezim Chika J Mbah Umale M Adikwu Ngozi J Nwodo Alexander Steudle Brian B Masek Stephan Nagy David Baker Fred Soltanshahi Roman Dorfman Karen Dubrucq Hitesh Patel Oliver Koch Florian Mrugalla Stefan M Kast Qurrat U Ain Julian E Fuchs Robert M Owen Kiyoyuki Omoto Rubben Torella David C Pryde Robert Glen Andreas Bender Petr Hošek Vojtěch Spiwok Lewis H Mervin Ian Barrett Mike Firth David C Murray Lisa McWilliams Qing Cao Ola Engkvist Dawid Warszycki Marek Śmieja Andrzej J Bojarski Natalia Aniceto Alex Freitas Taravat Ghafourian Guido Herrmann Valentina Eigner-Pitto Alexandra Naß Rafał Kurczab Andrzej J Bojarski Andreas Lange Marcel B Günther Susanne Hennig Felix M Büttner Christoph Schall Adrian Sievers-Engler Francesco Ansideri Pierre Koch Thilo Stehle Stefan Laufer Frank M Böckler Barbara Zdrazil Floriane Montanari Gerhard F Ecker Christoph Grebner Anders Hogner Johan Ulander Karl Edman Victor Guallar Christian Tyrchan Johan Ulander Christian Tyrchan Wolfgang Klute Fredrik Bergström Christian Kramer Quoc Dat Nguyen Roland Frach Patrick Kibies Steven Strohfeldt Saraphina Böttcher Tim Pongratz Dominik Horinek Stefan M Kast Bernd Rupp Raed Al-Yamori Michael Lisurek Ronald Kühne Filipe Furtado Karina van den Broek Ludger Wessjohann Miriam Mathea Knut Baumann Siti Zuraidah Mohamad-Zobir Xianjun Fu Tai-Ping Fan Andreas Bender Maximilian A Kuhn Christoph A Sotriffer Azedine Zoufir Xitong Li Lewis Mervin Ellen Berg Mark Polokoff Wolf D Ihlenfeldt Wolf D Ihlenfeldt Jette Pretzel Zayan Alhalabi Robert Fraczkiewicz Marvin Waldman Robert D Clark Neem Shaikh Prabha Garg Alexander Kos Hans-Jürgen Himmler Achim Sandmann Christophe Jardin Heinrich Sticht Thomas B Steinbrecher Markus Dahlgren Daniel Cappel Teng Lin Lingle Wang Goran Krilov Robert Abel Richard Friesner Woody Sherman Ina A Pöhner Joanna Panecka Rebecca C Wade Stefan Bietz Karen T Schomburg Matthias Hilbig Matthias Rarey Christian Jäger Vivien Wieczorek Lance M Westerhoff Oleg Y Borbulevych Hans-Ulrich Demuth Mirko Buchholz Denis Schmidt Thomas Rickmeyer Timo Krotzky Peter Kolb Sumit Mittal Elsa Sánchez-García Mauro S Nogueira Tiago B Oliveira Fernando B da Costa Thomas J Schmidt

J Cheminform 2016 Apr 26;8(Suppl 1):18. Epub 2016 Apr 26.

Central Institute for Scientific Computing (ZISC), FAU-Erlangen-Nürnberg, Martensstr. 5a, 91058, Erlangen, Germany.

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4896257PMC
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Swiss Federal Institute of Technology (ETH), Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, CH-8093 Zurich, Switzerland, Fax: +41 44 633 13 79, Tel: +41 44 633 74 38.

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Chair of Pharmaceutical/Medicinal Chemistry, Institute of Pharmacy, University of Jena, Philosophenweg 14, D-07743 Jena, Germany. Electronic address:

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http://dx.doi.org/10.1016/j.phrs.2015.09.002DOI Listing
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Swiss Federal Institute of Technology (ETH Zürich), Vladimir-Prelog-Weg 4, 8093 Zürich (Switzerland).

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http://dx.doi.org/10.1002/anie.201508055DOI Listing
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Computer-assisted quantification of motile and invasive capabilities of cancer cells.

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Department of Oncology, Children's Research Center, University Children's Hospital Zürich, August-Forel Strasse 1, CH-8008 Zürich, Switzerland.

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4614254PMC
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Department of Chemistry and Applied Biosciences, Swiss Federal Institute of Technology (ETH), Vladimir-Prelog-Weg 4, 8093 Zurich (Switzerland).

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http://dx.doi.org/10.1002/anie.201504241DOI Listing
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http://dx.doi.org/10.1002/anie.201504035DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6311382PMC
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Department of Chemistry and Applied Biosciences, Swiss Federal Institute of Technology (ETH), Vladimir-Prelog-Weg 4, 8093 Zurich (Switzerland).

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http://dx.doi.org/10.1002/anie.201504018DOI Listing
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Swiss Federal Institute of Technology (ETH), Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, CH-8093 Zurich, Switzerland.

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http://dx.doi.org/10.1002/minf.201500089DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4712357PMC
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Fragmentation of GW4064 led to a highly potent partial farnesoid X receptor agonist with improved drug-like properties.

Bioorg Med Chem 2015 Jul 18;23(13):3490-8. Epub 2015 Apr 18.

Institute of Pharmaceutical Chemistry, Goethe University Frankfurt, Max-von-Laue-Str. 9, 60438 Frankfurt, Germany. Electronic address:

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Department of Chemistry and Applied Biosciences, Institute of Pharmaceutical Sciences, ETH Zürich, 8093 Zürich, Switzerland.

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Structural insights on cholesterol endosynthesis: Binding of squalene and 2,3-oxidosqualene to supernatant protein factor.

J Struct Biol 2015 Jun 16;190(3):261-70. Epub 2015 May 16.

Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, CH-3012 Bern, Switzerland. Electronic address:

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Swiss Federal Institute of Technology (ETH), Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, 8093 Zürich, Switzerland.

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Unraveling the Activation Mechanism of Taspase1 which Controls the Oncogenic AF4-MLL Fusion Protein.

EBioMedicine 2015 May 16;2(5):386-95. Epub 2015 Apr 16.

Institute of Pharmaceutical Biology, Goethe-University of Frankfurt, Biocenter, Max-von-Laue-Str. 9, D-60438 Frankfurt/Main, Germany.

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http://dx.doi.org/10.1016/j.ebiom.2015.04.009DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4486195PMC
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Active-learning strategies in computer-assisted drug discovery.

Drug Discov Today 2015 Apr 9;20(4):458-65. Epub 2014 Dec 9.

Swiss Federal Institute of Technology (ETH), Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, 8093 Zürich, Switzerland. Electronic address:

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http://dx.doi.org/10.1016/j.drudis.2014.12.004DOI Listing
April 2015

Chemography of natural product space.

Planta Med 2015 Apr 26;81(6):429-35. Epub 2015 Feb 26.

Department of Chemistry and Applied Biosciences, Institute of Pharmaceutical Sciences, ETH Zurich, Zurich, Switzerland.

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http://dx.doi.org/10.1055/s-0034-1396322DOI Listing
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Multidimensional de novo design reveals 5-HT2B receptor-selective ligands.

Angew Chem Int Ed Engl 2015 Jan 4;54(5):1551-5. Epub 2014 Dec 4.

Department of Chemistry and Applied Biosciences, Swiss Federal Institute of Technology (ETH), Vladimir-Prelog-Weg 4, 8093 Zurich (Switzerland).

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Revealing the macromolecular targets of complex natural products.

Nat Chem 2014 Dec 2;6(12):1072-8. Epub 2014 Nov 2.

Swiss Federal Institute of Technology (ETH), Department of Chemistry and Applied Biosciences, Institute of Pharmaceutical Sciences, Vladimir-Prelog-Weg 4, 8093 Zürich, Switzerland.

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Vanillin-derived antiproliferative compounds influence Plk1 activity.

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Piloting the membranolytic activities of peptides with a self-organizing map.

Chembiochem 2014 Oct 9;15(15):2225-31. Epub 2014 Sep 9.

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Institute of Pharmaceutical Chemistry, Goethe University Frankfurt , Max-von-Laue-Strasse 9, 60438 Frankfurt, Germany.

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Eidgenössische Technische Hochschule, Department of Chemistry and Applied Biosciences Computer-Assisted Drug Design, Vladimir-Prelog-Weg 4, CH-8093 Zürich, Switzerland.

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Laboratorium für Organische Chemie, ETH Zürich, Vladimir-Prelog-Weg 3, 8093 Zurich (Switzerland).

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Bioorg Med Chem Lett 2014 Aug 3;24(16):3757-63. Epub 2014 Jul 3.

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Departement Chemie und Angewandte Biowissenschaften, ETH Zürich, Vladimir-Prelog-Weg 3-4, 8093 Zürich (Switzerland).

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June 2014

Future De Novo Drug Design.

Mol Inform 2014 Jun 20;33(6-7):397-402. Epub 2014 May 20.

Swiss Federal Institute of Technology (ETH), Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, 8093 Zürich, Switzerland.

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http://dx.doi.org/10.1002/minf.201400034DOI Listing
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Eidgenössische Technische Hochschule (ETH), Departement Chemie und Angewandte Biowissenschaften, Vladimir-Prelog-Weg 4, 8093 Zürich (Switzerland).

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http://dx.doi.org/10.1002/anie.201310864DOI Listing
April 2014

Anthranilic acid derivatives as novel ligands for farnesoid X receptor (FXR).

Bioorg Med Chem 2014 Apr 15;22(8):2447-60. Epub 2014 Mar 15.

Institute of Pharmaceutical Chemistry, Goethe-University Frankfurt, Max-von-Laue-Str. 9, D-60438 Frankfurt am Main, Germany.

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Go with the flow and accessorize your drugs.

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Department of Chemistry and Applied Biosciences, Eidgenössische Technische Hochschule (ETH), Wolfgang-Pauli-Str. 10, 8093 Zürich, Switzerland.

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