Works matching AU Schneider, Gisbert

Results: 235

Von komplexen Naturstoffen zu synthetisch leicht zugänglichen Mimetika mithilfe von computergestütztem De-novo-Design.

Published in:

Angewandte Chemie, 2016, v. 128, n. 23, p. 6901, doi. 10.1002/ange.201601941

By:

Friedrich, Lukas;
Rodrigues, Tiago;
Neuhaus, Claudia S.;
Schneider, Petra;
Schneider, Gisbert

Publication type:

Article

De-novo-Fragmententwurf für die Wirkstoffforschung und chemische Biologie.

Published in:

Angewandte Chemie, 2015, v. 127, n. 50, p. 15294, doi. 10.1002/ange.201508055

By:

Rodrigues, Tiago;
Reker, Daniel;
Welin, Martin;
Caldera, Michael;
Brunner, Cyrill;
Gabernet, Gisela;
Schneider, Petra;
Walse, Björn;
Schneider, Gisbert

Publication type:

Article

Revealing the Macromolecular Targets of Fragment-Like Natural Products.

Published in:

Angewandte Chemie, 2015, v. 127, n. 36, p. 10662, doi. 10.1002/ange.201504241

By:

Rodrigues, Tiago;
Reker, Daniel;
Kunze, Jens;
Schneider, Petra;
Schneider, Gisbert

Publication type:

Article

Mehrdimensionaler Entwurf von Antikrebspeptiden.

Published in:

Angewandte Chemie, 2015, v. 127, n. 35, p. 10512, doi. 10.1002/ange.201504018

By:

Lin, Yen ‐ Chu;
Lim, Yi Fan;
Russo, Erica;
Schneider, Petra;
Bolliger, Lea;
Edenharter, Adriana;
Altmann, Karl ‐ Heinz;
Halin, Cornelia;
Hiss, Jan A.;
Schneider, Gisbert

Publication type:

Article

Fragment-Based De Novo Design Reveals a Small-Molecule Inhibitor of Helicobacter Pylori HtrA.

Published in:

Angewandte Chemie, 2015, v. 127, n. 35, p. 10382, doi. 10.1002/ange.201504035

By:

Perna, Anna M.;
Rodrigues, Tiago;
Schmidt, Thomas P.;
Böhm, Manja;
Stutz, Katharina;
Reker, Daniel;
Pfeiffer, Bernhard;
Altmann, Karl ‐ Heinz;
Backert, Steffen;
Wessler, Silja;
Schneider, Gisbert

Publication type:

Article

Multidimensional De Novo Design Reveals 5-HT<sub>2B</sub> Receptor-Selective Ligands.

Published in:

Angewandte Chemie, 2015, v. 127, n. 5, p. 1571, doi. 10.1002/ange.201410201

By:

Rodrigues, Tiago;
Hauser, Nadine;
Reker, Daniel;
Reutlinger, Michael;
Wunderlin, Tiffany;
Hamon, Jacques;
Koch, Guido;
Schneider, Gisbert

Publication type:

Article

Identifizierung von Pyrrolopyrazinen als polypotente Liganden mit Antimalariawirkung.

Published in:

Angewandte Chemie, 2014, v. 126, n. 27, p. 7199, doi. 10.1002/ange.201311162

By:

Reker, Daniel;
Seet, Michael;
Pillong, Max;
Koch, Christian P.;
Schneider, Petra;
Witschel, Matthias C.;
Rottmann, Matthias;
Freymond, Céline;
Brun, Reto;
Schweizer, Bernd;
Illarionov, Boris;
Bacher, Adelbert;
Fischer, Markus;
Diederich, François;
Schneider, Gisbert

Publication type:

Article

Neue chemische Strukturen durch Mikrofluidiksysteme.

Published in:

Angewandte Chemie, 2014, v. 126, n. 23, p. 5858, doi. 10.1002/ange.201400988

By:

Rodrigues, Tiago;
Schneider, Petra;
Schneider, Gisbert

Publication type:

Article

Mehrdimensionales De-novo-Moleküldesign durch adaptive Fragmentauswahl.

Published in:

Angewandte Chemie, 2014, v. 126, n. 16, p. 4330, doi. 10.1002/ange.201310864

By:

Reutlinger, Michael;
Rodrigues, Tiago;
Schneider, Petra;
Schneider, Gisbert

Publication type:

Article

Kombination von On-Chip-Synthese einer fokussierten kombinatorischen Bibliothek mit computergestützter Vorhersage der biologischen Aktivität enthüllt Imidazopyridine als GPCR-Liganden.

Published in:

Angewandte Chemie, 2014, v. 126, n. 2, p. 593, doi. 10.1002/ange.201307786

By:

Reutlinger, Michael;
Rodrigues, Tiago;
Schneider, Petra;
Schneider, Gisbert

Publication type:

Article

Steering Target Selectivity and Potency by Fragment-Based De Novo Drug Design.

Published in:

Angewandte Chemie, 2013, v. 125, n. 38, p. 10190, doi. 10.1002/ange.201304847

By:

Rodrigues, Tiago;
Kudoh, Takayuki;
Roudnicky, Filip;
Lim, Yi Fan;
Lin, Yen-Chu;
Koch, Christian P.;
Seno, Masaharu;
Detmar, Michael;
Schneider, Gisbert

Publication type:

Article

Wirkstoffe nach Zahlen: reaktionsbasierter De-novo-Entwurf von potenten und selektiven Leitstrukturen für die Krebsforschung.

Published in:

Angewandte Chemie, 2013, v. 125, n. 17, p. 4774, doi. 10.1002/ange.201206897

By:

Spänkuch, Birgit;
Keppner, Sarah;
Lange, Lisa;
Rodrigues, Tiago;
Zettl, Heiko;
Koch, Christian P.;
Reutlinger, Michael;
Hartenfeller, Markus;
Schneider, Petra;
Schneider, Gisbert

Publication type:

Article

Identifizierung eines immunsuppressiven Wirkstoffmoleküls durch strukturbasiertes virtuelles Screening nach Inhibitoren von Protein-Protein-Wechselwirkungen.

Published in:

Angewandte Chemie, 2012, v. 124, n. 1, p. 264, doi. 10.1002/ange.201105901

By:

Geppert, Tim;
Bauer, Stefanie;
Hiss, Jan A.;
Conrad, Elea;
Reutlinger, Michael;
Schneider, Petra;
Weisel, Martin;
Pfeiffer, Bernhard;
Altmann, Karl-Heinz;
Waibler, Zoe;
Schneider, Gisbert

Publication type:

Article

Neighborhood-Preserving Visualization of Adaptive Structure-Activity Landscapes: Application to Drug Discovery.

Published in:

Angewandte Chemie, 2011, v. 123, n. 49, p. 11837, doi. 10.1002/ange.201105156

By:

Reutlinger, Michael;
Guba, Wolfgang;
Martin, Rainer E.;
Alanine, Alexander I.;
Hoffmann, Torsten;
Klenner, Alexander;
Hiss, Jan A.;
Schneider, Petra;
Schneider, Gisbert

Publication type:

Article

modlAMP: Python for antimicrobial peptides.

Published in:

Bioinformatics, 2017, v. 33, n. 17, p. 2753, doi. 10.1093/bioinformatics/btx285

By:

Müller, Alex T.;
Gabernet, Gisela;
Hiss, Jan A.;
Schneider, Gisbert

Publication type:

Article

Synthetic Activators of Cell Migration Designed by Constructive Machine Learning.

Published in:

ChemistryOpen, 2019, v. 8, n. 10, p. 1303, doi. 10.1002/open.201900222

By:

Bruns, Dominique;
Merk, Daniel;
Santhana Kumar, Karthiga;
Baumgartner, Martin;
Schneider, Gisbert

Publication type:

Article

Scaffold-Hopping from Synthetic Drugs by Holistic Molecular Representation.

Published in:

Scientific Reports, 2018, v. 8, n. 1, p. 1, doi. 10.1038/s41598-018-34677-0

By:

Grisoni, Francesca;
Merk, Daniel;
Byrne, Ryan;
Schneider, Gisbert

Publication type:

Article

Corrigendum: Computer-assisted quantification of motile and invasive capabilities of cancer cells.

Published in:

Scientific Reports, 2018, p. 46996, doi. 10.1038/srep46996

By:

Santhana Kumar, Karthiga;
Pillong, Max;
Kunze, Jens;
Burghardt, Isabel;
Weller, Michael;
Grotzer, Michael A.;
Schneider, Gisbert;
Baumgartner, Martin

Publication type:

Article

Simple User‐Friendly Reaction Format.

Published in:

Molecular Informatics, 2025, v. 44, n. 1, p. 1, doi. 10.1002/minf.202400361

By:

Nippa, David F.;
Müller, Alex T.;
Atz, Kenneth;
Konrad, David B.;
Grether, Uwe;
Martin, Rainer E.;
Schneider, Gisbert

Publication type:

Article

Protein Binding Site Representation in Latent Space.

Published in:

Molecular Informatics, 2025, v. 44, n. 1, p. 1, doi. 10.1002/minf.202400205

By:

Lohmann, Frederieke;
Allenspach, Stephan;
Atz, Kenneth;
Schiebroek, Carl C. G.;
Hiss, Jan A.;
Schneider, Gisbert

Publication type:

Article

Compression of molecular fingerprints with autoencoder networks.

Published in:

Molecular Informatics, 2023, v. 42, n. 6, p. 1, doi. 10.1002/minf.202300059

By:

Ilnicka, Agnieszka;
Schneider, Gisbert

Publication type:

Article

Translating from Proteins to Ribonucleic Acids for Ligand‐binding Site Detection.

Published in:

Molecular Informatics, 2022, v. 41, n. 10, p. 1, doi. 10.1002/minf.202200059

By:

Möller, Lukas;
Guerci, Lorenzo;
Isert, Clemens;
Atz, Kenneth;
Schneider, Gisbert

Publication type:

Article

Virtual Screening and Design with Machine Intelligence Applied to Pim‐1 Kinase Inhibitors.

Published in:

Molecular Informatics, 2020, v. 39, n. 9, p. 1, doi. 10.1002/minf.202000109

By:

Schneider, Petra;
Welin, Martin;
Svensson, Bo;
Walse, Björn;
Schneider, Gisbert

Publication type:

Article

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

Published in:

Molecular Informatics, 2019, v. 38, n. 4, p. N.PAG, doi. 10.1002/minf.201800115

By:

Bauer, Christoph A.;
Schneider, Gisbert;
Göller, Andreas H.

Publication type:

Article

Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0381-4

By:

Bauer, Christoph A.;
Schneider, Gisbert;
Göller, Andreas H.

Publication type:

Article

Searching for Drug Scaffolds with 3D Pharmacophores and Neural Network Ensembles.

Published in:

Angewandte Chemie International Edition, 2007, v. 46, n. 28, p. 5336, doi. 10.1002/anie.200604125

By:

Renner, Steffen;
Hechenberger, Mirko;
Noeske, Tobias;
Böcker, Alexander;
Jatzke, Claudia;
Schmuker, Michael;
Parsons, Christopher G.;
Weil, Tanja;
Schneider, Gisbert

Publication type:

Article

Chemoinformatics. Concepts, Methods, and Tools for Drug Discovery. Edited by Jürgen Bajorath.

Published in:

Angewandte Chemie International Edition, 2005, v. 44, n. 4, p. 511, doi. 10.1002/anie.200485225

By:

Schneider, Gisbert

Publication type:

Article

Handbook of Chemoinformatics. From Data to Knowledge. Vols. 14. Edited by Johann Gasteiger.

Published in:

Angewandte Chemie International Edition, 2004, v. 43, n. 14, p. 1761, doi. 10.1002/anie.200385106

By:

Gisbert Schneider

Publication type:

Article

Shapelets: Possibilities and limitations of shape-based virtual screening.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 1, p. 108, doi. 10.1002/jcc.20770

By:

Proschak, Ewgenij;
Rupp, Matthias;
Dersken, Swetlana;
Schneider, Gisbert

Publication type:

Article

Mapping of proteinase active sites by projection of surface-derived correlation vectors.

Published in:

Journal of Computational Chemistry, 1999, v. 20, n. 3, p. 336, doi. 10.1002/(SICI)1096-987X(199902)20:3<336::AID-JCC5>3.0.CO;2-A

By:

Stahl, Martin;
Bur, Daniel;
Schneider, Gisbert

Publication type:

Article

Structure optimization of an artificial neural filter detecting membrane-spanning amino acid sequences.

Published in:

Biopolymers, 1996, v. 38, n. 1, p. 13, doi. 10.1002/(SICI)1097-0282(199601)38:1<13::AID-BIP2>3.0.CO;2-Z

By:

Lohmann, Reinhard;
Schneider, Gisbert;
Wrede, Paul

Publication type:

Article

Identification of novel off targets of baricitinib and tofacitinib by machine learning with a focus on thrombosis and viral infection.

Published in:

Scientific Reports, 2022, v. 12, n. 1, p. 1, doi. 10.1038/s41598-022-11879-1

By:

Faquetti, Maria L.;
Grisoni, Francesca;
Schneider, Petra;
Schneider, Gisbert;
Burden, Andrea M.

Publication type:

Article

Quantification of hydrolyzed peptides and proteins by amino acid fluorescence.

Published in:

Journal of Peptide Science, 2018, v. 24, n. 8/9, p. 1, doi. 10.1002/psc.3113

By:

Allenspach, Martina D.;
Fuchs, Jens A.;
Doriot, Nicolas;
Hiss, Jan A.;
Schneider, Gisbert;
Steuer, Christian

Publication type:

Article

Go with the flow: de-orphaning focused combinatorial libraries.

Published in:

2014

By:

Reutlinger, Michael;
Rodrigues, Tiago;
Schneider, Petra;
Schneider, Gisbert

Publication type:

Abstract

Targeting flexibility: a structure-based computational study revealing allosteric HIV-1 protease inhibitors.

Published in:

2014

By:

Kunze, Jens;
Todoroff, Nickolay;
Rodrigues, Tiago;
Schneider, Petra;
Schneider, Gisbert

Publication type:

Abstract

Target prediction by cascaded self-organizing maps for ligand de-orphaning and side-effect investigation.

Published in:

2014

By:

Reker, Daniel;
Rodrigues, Tiago;
Schneider, Petra;
Schneider, Gisbert

Publication type:

Abstract

SBE13, a newly identified inhibitor of inactive polo-like kinase 1.

Published in:

2010

By:

Keppner, Sarah;
Proschak, Ewgenij;
Schneider, Gisbert;
Spänkuch, B.

Publication type:

Abstract

Kernel learning for ligand-based virtual screening: discovery of a new PPARγ agonist.

Published in:

2010

By:

Rupp, Matthias;
Schroeter, T.;
Steri, R.;
Proschak, Ewgenij;
Hansen, K.;
Zettl, H.;
Rau, O.;
Schubert-Zsilavecz, M.;
Müller, K.-R.;
Schneider, Gisbert

Publication type:

Abstract

In Silico Adoption of an Orphan Nuclear Receptor NR4A1.

Published in:

PLoS ONE, 2015, v. 10, n. 8, p. 1, doi. 10.1371/journal.pone.0135246

By:

Lanig, Harald;
Reisen, Felix;
Whitley, David;
Schneider, Gisbert;
Banting, Lee;
Clark, Timothy

Publication type:

Article

Sequential Anti-Cytomegalovirus Response Monitoring May Allow Prediction of Cytomegalovirus Reactivation after Allogeneic Stem Cell Transplantation.

Published in:

PLoS ONE, 2012, v. 7, n. 12, p. 1, doi. 10.1371/journal.pone.0050248

By:

Borchers, Sylvia;
Bremm, Melanie;
Lehrnbecher, Thomas;
Dammann, Elke;
Pabst, Brigitte;
Wölk, Benno;
Esser, Ruth;
Yildiz, Meral;
Eder, Matthias;
Stadler, Michael;
Bader, Peter;
Martin, Hans;
Jarisch, Andrea;
Schneider, Gisbert;
Klingebiel, Thomas;
Ganser, Arnold;
Weissinger, Eva M.;
Koehl, Ulrike

Publication type:

Article

Spherical Harmonics Coefficients for Ligand-Based Virtual Screening of Cyclooxygenase Inhibitors.

Published in:

PLoS ONE, 2011, v. 6, n. 7, p. 1, doi. 10.1371/journal.pone.0021554

By:

Quan Wang;
Birod, Kerstin;
Angioni, Carlo;
Grösch, Sabine;
Geppert, Tim;
Schneider, Petra;
Rupp, Matthias;
Schneider, Gisbert

Publication type:

Article

Bioassays to Monitor Taspase1 Function for the Identification of Pharmacogenetic Inhibitors.

Published in:

PLoS ONE, 2011, v. 6, n. 5, p. 1, doi. 10.1371/journal.pone.0018253

By:

Knauer, Shirley K.;
Fetz, Verena;
Rabenstein, Jens;
Friedl, Sandra;
Hofmann, Bettina;
Sabiani, Samaneh;
Schröder, Elisabeth;
Kunst, Lena;
Proschak, Eugen;
Thines, Eckhard;
Kindler, Thomas;
Schneider, Gisbert;
Marschalek, Rolf;
Stauber, Roland H.;
Bier, Carolin

Publication type:

Article

Inhibitors of Helicobacter pylori Protease HtrA Found by 'Virtual Ligand' Screening Combat Bacterial Invasion of Epithelia.

Published in:

PLoS ONE, 2011, v. 6, n. 3, p. 1, doi. 10.1371/journal.pone.0017986

By:

Löwer, Martin;
Geppert, Tim;
Schneider, Petra;
Hoy, Benjamin;
Wessler, Silja;
Schneider, Gisbert

Publication type:

Article

Prediction of Type III Secretion Signals in Genomes of Gram-Negative Bacteria.

Published in:

PLoS ONE, 2009, v. 4, n. 6, p. 1, doi. 10.1371/journal.pone.0005917

By:

Löwer, Martin;
Schneider, Gisbert

Publication type:

Article

Prediction of Extracellular Proteases of the Human Pathogen Helicobacter pylori Reveals Proteolytic Activity of the Hp1018/19 Protein HtrA.

Published in:

PLoS ONE, 2008, v. 3, n. 10, p. 1, doi. 10.1371/journal.pone.0003510

By:

Löwer, Martin;
Weydig, Christiane;
Metzler, Dirk;
Reuter, Andreas;
Starzinski-Powitz, Anna;
Wessler, Silja;
Schneider, Gisbert

Publication type:

Article

Domain Organization of Long Signal Peptides of Single-Pass Integral Membrane Proteins Reveals Multiple Functional Capacity.

Published in:

PLoS ONE, 2008, v. 3, n. 7, p. 1, doi. 10.1371/journal.pone.0002767

By:

Hiss, Jan A.;
Resch, Eduard;
Schreiner, Alexander;
Meissner, Michael;
Starzinski-Powitz, Anna;
Schneider, Gisbert

Publication type:

Article

The Plasmodium Export Element Revisited.

Published in:

PLoS ONE, 2008, v. 3, n. 2, p. 1, doi. 10.1371/journal.pone.0001560

By:

Hiss, Jan Alexander;
Przyborski, Jude Marek;
Schwarte, Florian;
Lingelbach, Klaus;
Schneider, Gisbert

Publication type:

Article

Concept of Combinatorial De Novo Design of Drug-like Molecules by Particle Swarm Optimization.

Published in:

Chemical Biology & Drug Design, 2008, v. 72, n. 1, p. 16, doi. 10.1111/j.1747-0285.2008.00672.x

By:

Hartenfeller, Markus;
Proschak, Ewgenij;
Schüller, Andreas;
Schneider, Gisbert

Publication type:

Article

Discovery of Small-Molecule Interleukin-2 Inhibitors from a DNA-Encoded Chemical Library.

Published in:

Chemistry - A European Journal, 2012, v. 18, n. 25, p. 7729, doi. 10.1002/chem.201200952

By:

Leimbacher, Markus;
Zhang, Yixin;
Mannocci, Luca;
Stravs, Michael;
Geppert, Tim;
Scheuermann, Jörg;
Schneider, Gisbert;
Neri, Dario

Publication type:

Article

Multistep Virtual Screening for Rapid and Efficient Identification of Non-Nucleoside Bacterial Thymidine Kinase Inhibitors.

Published in:

Chemistry - A European Journal, 2010, v. 16, n. 31, p. 9630, doi. 10.1002/chem.201001347

By:

Zander, Johannes;
Hartenfeller, Markus;
Hähnke, Volker;
Proschak, Ewgenij;
Besier, Silke;
Wichelhaus, Thomas A.;
Schneider, Gisbert

Publication type:

Article