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1

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

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

Journal:

Angewandte Chemie

Year:

2011

Language:

english

File:

PDF, 1.32 MB

english, 2011

2

6-Alkoxy-5-aryl-3-pyridinecarboxamides, a New Series of Bioavailable Cannabinoid Receptor Type 1 (CB1) Antagonists Including Peripherally Selective Compounds

Röver, Stephan, Andjelkovic, Mirjana, Bénardeau, Agnès, Chaput, Evelyne, Guba, Wolfgang, Hebeisen, Paul, Mohr, Susanne, Nettekoven, Matthias, Obst, Ulrike, Richter, Wolfgang F., Ullmer, Christoph, Wal

Journal:

Journal of Medicinal Chemistry

Year:

2013

Language:

english

File:

PDF, 2.29 MB

english, 2013

3

Safety screening in early drug discovery: An optimized assay panel

Bendels, Stefanie, Bissantz, Caterina, Fasching, Bernhard, Gerebtzoff, Grégori, Guba, Wolfgang, Kansy, Manfred, Migeon, Jacques, Mohr, Susanne, Peters, Jens-Uwe, Tillier, Fabien, Wyler, René, Lerner,

Journal:

Journal of Pharmacological and Toxicological Methods

Year:

2019

Language:

english

File:

PDF, 1.10 MB

english, 2019

4

Structural Basis for Allosteric Ligand Recognition in the Human CC Chemokine Receptor 7

Jaeger, Kathrin, Bruenle, Steffen, Weinert, Tobias, Guba, Wolfgang, Muehle, Jonas, Miyazaki, Takuya, Weber, Martin, Furrer, Antonia, Haenggi, Noemi, Tetaz, Tim, Huang, Chia-Ying, Mattle, Daniel, Vonac

Journal:

Year:

2019

Language:

english

File:

PDF, 4.92 MB

english, 2019

5

Design und Synthese eines Gerüstes aus Gallensäure für die kombinatorische Chemie

Dr. Günther Wess, Klaus Bock, Horst Kleine, Dr. Michael Kurz, Dr. Wolfgang Guba, Dr. Horst Hemmerle, Dr. Eloisa Lopez-Calle, Dr. Karl-Heinz Baringhaus, Dr. Heiner Glombik, Dr. Alfons Enhsen, Dr. Werne

Journal:

Angewandte Chemie

Year:

1996

Language:

german

File:

PDF, 488 KB

german, 1996

6

The Design and Synthesis of a Scaffold for Combinatorial Chemistry Based on Bile Acid

Dr. Günther Wess, Klaus Bock, Horst Kleine, Dr. Michael Kurz, Dr. Wolfgang Guba, Dr. Horst Hemmerle, Dr. Eloisa Lopez-Calle, Dr. Karl-Heinz Baringhaus, Dr. Heiner Glombik, Dr. Alfons Enhsen, Dr. Werne

Journal:

Angewandte Chemie International Edition

Year:

1996

Language:

english

File:

PDF, 432 KB

english, 1996

7

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

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

Journal:

Angewandte Chemie International Edition

Year:

2011

Language:

english

File:

PDF, 1.30 MB

english, 2011

8

Conformation and dynamics of dimeric ureido-balhimycin

Matthias Eberstadt, Wolfgang Guba, Horst Kessler, Herbert Kogler, Dale F. Mierke

Journal:

Year:

1995

Language:

english

File:

PDF, 593 KB

english, 1995

9

Comparison of Inhibitory Activity of Isomeric Triazolopyridine Derivatives Towards Adenosine Receptor Subtypes or Do Similar Structures Reveal Similar Bioactivities?

Wolfgang Guba, Matthias Nettekoven, Bernd Puellmann, Claus Riemer, Sebastien Schmitt

Journal:

Year:

2004

File:

PDF, 27 KB

2004

10

Novel and Potent NPY5 Receptor Antagonists Derived from Virtual Screening and Iterative Parallel Chemistry Design.

Wolfgang Guba, Werner Neidhart, Matthias Nettekoven

Journal:

Year:

2005

File:

PDF, 16 KB

2005

11

Aminothiazole Derivatives as Neuropeptide Y5 Receptor Ligands: Finding the Balance between Affinity and Physicochemical Properties

Matthias Nettekoven, Wolfgang Guba, Werner Neidhart, Patrizio Mattei, Philippe Pflieger, Jean-Marc Plancher, Sven Taylor

Journal:

Year:

2006

Language:

english

File:

PDF, 141 KB

english, 2006

12

Benzoxazole piperidines as selective and potent somatostatin receptor subtype 5 antagonists

Rainer E. Martin, Peter Mohr, Hans Peter Maerki, Wolfgang Guba, Christoph Kuratli, Olivier Gavelle, Alfred Binggeli, Stefanie Bendels, Rubén Alvarez-Sánchez, André Alker, Liudmila Polonchuk, Andreas D

Journal:

Bioorganic & Medicinal Chemistry Letters

Year:

2009

Language:

english

File:

PDF, 1.11 MB

english, 2009

13

Novel and potent NPY5 receptor antagonists derived from virtual screening and iterative parallel chemistry design

Wolfgang Guba, Werner Neidhart, Matthias Nettekoven

Journal:

Bioorganic & Medicinal Chemistry Letters

Year:

2005

Language:

english

File:

PDF, 181 KB

english, 2005

14

Isomeric thiazole derivatives as ligands for the neuropeptide Y5 receptor

Matthias Nettekoven, Wolfgang Guba, Werner Neidhart, Patrizio Mattei, Philippe Pflieger, Olivier Roche, Sven Taylor

Journal:

Bioorganic & Medicinal Chemistry Letters

Year:

2005

Language:

english

File:

PDF, 206 KB

english, 2005

15

Cross-project HTS-datamining

Wolfgang Guba, Daniel Stoffler

Journal:

Journal of Cheminformatics

Year:

2011

Language:

english

File:

PDF, 158 KB

english, 2011

16

Focused library design in GPCR projects on the example of 5-HT2c agonists: Comparison of structure-based virtual screening with ligand-based search methods

Caterina Bissantz, Claire Schalon, Wolfgang Guba, Martin Stahl

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2005

Language:

english

File:

PDF, 919 KB

english, 2005

17

From a peptide lead to an orally active peptidomimetic fibrinogen receptor antagonist

Hans Ulrich Stilz, Wolfgang Guba, Bernd Jablonka, Melitta Just, Otmar Klingler, Wolfgang König, Volkmar Wehner, Gerhard Zoller

Journal:

International Journal of Peptide Research and Therapeutics

Year:

1998

Language:

english

File:

PDF, 518 KB

english, 1998

18

De novo design by pharmacophore-based searches in fragment spaces

Tobias Lippert, Tanja Schulz-Gasch, Olivier Roche, Wolfgang Guba, Matthias Rarey

Journal:

Journal of Computer-Aided Molecular Design

Year:

2011

Language:

english

File:

PDF, 1.16 MB

english, 2011

19

Comparison of inhibitory activity of isomeric triazolopyridine derivatives towards adenosine receptor subtypes or do similar structures reveal similar bioactivities?

Wolfgang Guba, Matthias Nettekoven, Bernd Püllmann, Claus Riemer, Sébastien Schmitt

Journal:

Bioorganic & Medicinal Chemistry Letters

Year:

2004

Language:

english

File:

PDF, 350 KB

english, 2004

20

Synthesis and biological evaluation of fenobam analogs as mGlu5 receptor antagonists

Georg Jaeschke, Richard Porter, Bernd Büttelmann, Simona M. Ceccarelli, Wolfgang Guba, Bernd Kuhn, Sabine Kolczewski, Jörg Huwyler, Vincent Mutel, Jens-Uwe Peters, Theresa Ballard, Eric Prinssen, Eric

Journal:

Bioorganic & Medicinal Chemistry Letters

Year:

2007

Language:

english

File:

PDF, 206 KB

english, 2007

21

From a peptide lead to an orally active peptidomimetic fibrinogen receptor antagonist

Hans Ulrich Stilz, Wolfgang Guba, Bernd Jablonka, Melitta Just, Otmar Klingler, Wolfgang König, Volkmar Wehner, Gerhard Zoller

Journal:

International Journal of Peptide Research and Therapeutics

Year:

1998

Language:

english

File:

PDF, 232 KB

english, 1998

22

Integrating molecular design resources within modern drug discovery research: the Roche experience

Martin Stahl, Wolfgang Guba, Manfred Kansy

Journal:

Drug Discovery Today

Year:

2006

Language:

english

File:

PDF, 456 KB

english, 2006

23

Can we discover pharmacological promiscuity early in the drug discovery process?

Jens-Uwe Peters, Jérôme Hert, Caterina Bissantz, Alexander Hillebrecht, Grégori Gerebtzoff, Stefanie Bendels, Fabien Tillier, Jacques Migeon, Holger Fischer, Wolfgang Guba, Manfred Kansy

Journal:

Drug Discovery Today

Year:

2012

Language:

english

File:

PDF, 633 KB

english, 2012

24

VolSurf: a new tool for the pharmacokinetic optimization of lead compounds

Gabriele Cruciani, Manuel Pastor, Wolfgang Guba

Journal:

European Journal of Pharmaceutical Sciences

Year:

2000

Language:

english

File:

PDF, 440 KB

english, 2000

25

Three-dimensional structure of moenomycin A : A potent inhibitor of penicillin-binding protein 1b

Michael Kurz, Wolfgang Guba, László Vértesy

Journal:

Year:

1998

Language:

english

File:

PDF, 690 KB

english, 1998

26

Synthetic immunogens. : The effect of the conformational space on biological and immunological responses to dimeric hormone constructs

Luis MORODER, Hans-Jürgen MUSIOL, Klaus KÖCHER, Jean P. BALI, Conrad H. SCHNEIDER, Wolfgang GUBA, Gerhard MÜLLER, Dale F. MIERKE, Horst KESSLER

Journal:

Year:

1993

Language:

english

File:

PDF, 952 KB

english, 1993

27

Discovery of an Orally Active Non-Peptide Fibrinogen Receptor Antagonist Based on the Hydantoin Scaffold

Stilz, Hans Ulrich, Guba, Wolfgang, Jablonka, Bernd, Just, Melitta, Klingler, Otmar, König, Wolfgang, Wehner, Volkmar, Zoller, Gerhard

Journal:

Journal of Medicinal Chemistry

Year:

2001

Language:

english

File:

PDF, 273 KB

english, 2001

28

Establishment of robust functional assays for the characterization of neuropeptide Y (NPY) receptors: identification of 3-(5-benzoyl-thiazol-2-ylamino)-benzonitrile as selective NPY type 5 receptor antagonist

Frank M. Dautzenberg, Jacqueline Higelin, Philippe Pflieger, Werner Neidhart, Wolfgang Guba

Journal:

Neuropharmacology

Year:

2005

Language:

english

File:

PDF, 493 KB

english, 2005

29

TFD: Torsion Fingerprints As a New Measure To Compare Small Molecule Conformations

Schulz-Gasch, Tanja, Schärfer, Christin, Guba, Wolfgang, Rarey, Matthias

Journal:

Journal of Chemical Information and Modeling

Year:

2012

Language:

english

File:

PDF, 6.21 MB

english, 2012

30

Torsion Angle Preferences in Druglike Chemical Space: A Comprehensive Guide

Schärfer, Christin, Schulz-Gasch, Tanja, Ehrlich, Hans-Christian, Guba, Wolfgang, Rarey, Matthias, Stahl, Martin

Journal:

Journal of Medicinal Chemistry

Year:

2013

Language:

english

File:

PDF, 1.39 MB

english, 2013

31

Development of a Virtual Screening Method for Identification of “Frequent Hitters” in Compound Libraries

Roche, Olivier, Schneider, Petra, Zuegge, Jochen, Guba, Wolfgang, Kansy, Manfred, Alanine, Alexander, Bleicher, Konrad, Danel, Franck, Gutknecht, Eva-Maria, Rogers-Evans, Mark, Neidhart, Werner, Stald

Journal:

Journal of Medicinal Chemistry

Year:

2002

Language:

english

File:

PDF, 134 KB

english, 2002

32

Combined Approach of NMR and Molecular Dynamics within a biphasic Membrane Mimetic: Conformation and Orientation of the Bradykinin Antagonist Hoe 140

Guba, Wolfgang, Haessner, Rainer, Breipohl, Gerd, Henke, Stefan, Knolle, Jochen, Santagada, Vincenzo, Kessler, Horst

Journal:

Journal of the American Chemical Society

Year:

1994

Language:

english

File:

PDF, 2.12 MB

english, 1994

33

β-Secretase (BACE1) Inhibitors with High in Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer’s Disease

Hilpert, Hans, Guba, Wolfgang, Woltering, Thomas J., Wostl, Wolfgang, Pinard, Emmanuel, Mauser, Harald, Mayweg, Alexander V., Rogers-Evans, Mark, Humm, Roland, Krummenacher, Daniela, Muser, Thorsten,

Journal:

Journal of Medicinal Chemistry

Year:

2013

Language:

english

File:

PDF, 2.05 MB

english, 2013

34

From Astemizole to a Novel Hit Series of Small-Molecule Somatostatin 5 Receptor Antagonists via GPCR Affinity Profiling

Guba, Wolfgang, Green, Luke G., Martin, Rainer E., Roche, Olivier, Kratochwil, Nicole, Mauser, Harald, Bissantz, Caterina, Christ, Andreas, Stahl, Martin

Journal:

Journal of Medicinal Chemistry

Year:

2007

Language:

english

File:

PDF, 666 KB

english, 2007

35

Benzodioxoles: Novel Cannabinoid-1 Receptor Inverse Agonists for the Treatment of Obesity

Alig, Leo, Alsenz, Jochem, Andjelkovic, Mirjana, Bendels, Stefanie, Bénardeau, Agnès, Bleicher, Konrad, Bourson, Anne, David-Pierson, Pascale, Guba, Wolfgang, Hildbrand, Stefan, Kube, Dagmar, Lübbers,

Journal:

Journal of Medicinal Chemistry

Year:

2008

Language:

english

File:

PDF, 1.56 MB

english, 2008

36

3D Structure of the Complex of MDL 63,246 with the Cell Wall Model Peptide Ac 2 -Lys- d -Ala- d -Ala

Kurz, Michael, Guba, Wolfgang, Andreini, Bianca Patrizia

Journal:

Journal of the American Chemical Society

Year:

1996

Language:

english

File:

PDF, 223 KB

english, 1996

37

New evidence for a membrane-bound pathway in hormone receptor binding

Moroder, Luis, Romano, Roberta, Guba, Wolfgang, Mierke, Dale F., Kessler, Horst, Delporte, Christine, Winand, Jacques, Christophe, Jean

Journal:

Year:

1993

Language:

english

File:

PDF, 1.07 MB

english, 1993

38

Discovery of the First Nonpeptidic, Small-Molecule, Highly Selective Somatostatin Receptor Subtype 5 Antagonists: A Chemogenomics Approach

Martin, Rainer E., Green, Luke G., Guba, Wolfgang, Kratochwil, Nicole, Christ, Andreas

Journal:

Journal of Medicinal Chemistry

Year:

2007

Language:

english

File:

PDF, 128 KB

english, 2007

39

3D Structure of Ramoplanin: A Potent Inhibitor of Bacterial Cell Wall Synthesis †,‡

Kurz, Michael, Guba, Wolfgang

Journal:

Year:

1996

Language:

english

File:

PDF, 436 KB

english, 1996

40

En-bloc resection of a giant retroperitoneal lipoma: a case report and review of the literature

Weniger, Maximilian, D’Haese, Jan G, Kunz, Wolfgang, Pratschke, Sebastian, Guba, Markus, Werner, Jens, Angele, Martin K

Journal:

BMC Research Notes

Year:

2015

Language:

english

File:

PDF, 1.60 MB

english, 2015

41

Computational Chemistry as an Integral Component of Lead Generation

Roche, Olivier, Guba, Wolfgang

Journal:

Mini Reviews in Medicinal Chemistry

Year:

2005

Language:

english

File:

PDF, 133 KB

english, 2005

42

A novel computational mimetic of biological membranes in molecular dynamics simulations

Guba, Wolfgang, Kessler, Horst

Journal:

Journal of Physical Chemistry

Year:

1994

Language:

english

File:

PDF, 897 KB

english, 1994

43

G Protein-Coupled Receptor Transmembrane Binding Pockets and their Applications in GPCR Research and Drug Discovery: A Survey

A. Kratochwil, Nicole, Gatti-McArthur, Silvia, C. Hoener, Marius, Lindemann, Lothar, D. Christ, Andreas, G. Green, Luke, Guba, Wolfgang, E. Martin, Rainer, Malherbe, Pari, H. P. Porter, Richard, P. Sl

Journal:

Current Topics in Medicinal Chemistry

Year:

2011

Language:

english

File:

PDF, 522 KB

english, 2011

44

Torsion Library Reloaded: A New Version of Expert-Derived SMARTS Rules for Assessing Conformations of Small Molecules

Guba, Wolfgang, Meyder, Agnes, Rarey, Matthias, Hert, Jérôme

Journal:

Journal of Chemical Information and Modeling

Year:

2015

Language:

english

File:

PDF, 1.28 MB

english, 2015

45

A Real-World Perspective on Molecular Design

Kuhn, Bernd, Guba, Wolfgang, Hert, Jérôme, Banner, David W., Bissantz, Caterina, Ceccarelli, Simona Maria, Haap, Wolfgang, Körner, Matthias, Kuglstatter, Andreas, Lerner, Christian D., Mattei, Patrizi

Journal:

Journal of Medicinal Chemistry

Year:

2016

Language:

english

File:

PDF, 2.18 MB

english, 2016

46

Inside Cover: Novel Triazolopyrimidine-Derived Cannabinoid Receptor 2 Agonists as Potential Treatment for Inflammatory Kidney Diseases (ChemMedChem 2/2016)

Nettekoven, Matthias, Adam, Jean-Michel, Bendels, Stefanie, Bissantz, Catarina, Fingerle, Jürgen, Grether, Uwe, Grüner, Sabine, Guba, Wolfgang, Kimbara, Atsushi, Ottaviani, Giorgio, Püllmann, Bernd, R

Journal:

Year:

2016

File:

PDF, 1.21 MB

2016

47

Novel Triazolopyrimidine-Derived Cannabinoid Receptor 2 Agonists as Potential Treatment for Inflammatory Kidney Diseases

Nettekoven, Matthias, Adam, Jean-Michel, Bendels, Stefanie, Bissantz, Catarina, Fingerle, Jürgen, Grether, Uwe, Grüner, Sabine, Guba, Wolfgang, Kimbara, Atsushi, Ottaviani, Giorgio, Püllmann, Bernd, R

Journal:

Year:

2016

Language:

english

File:

PDF, 1.72 MB

english, 2016

48

Everolimus with cyclosporine withdrawal or low-exposure cyclosporine in kidney transplantation from Month 3: a multicentre, randomized trial

Budde, Klemens, Zeier, Martin, Witzke, Oliver, Arns, Wolfgang, Lehner, Frank, Guba, Markus, Jacobi, Johannes, Kliem, Volker, Reinke, Petra, Hauser, Ingeborg A., Vogt, Bruno, Stahl, Rolf, Rath, Thomas,

Journal:

Nephrology Dialysis Transplantation

Year:

2017

Language:

english

File:

PDF, 1.29 MB

english, 2017

49

ACTR-16. PHASE 2 STUDY EVALUATING SAFETY, PHARMACOKINETICS (PK), PHARMACODYNAMICS (PD) AND EFFICACY OF THE ORAL TRANSFORMING GROWTH FACTOR-BETA (TGF-β) RECEPTOR I KINASE INHIBITOR GALUNISERTIB WHEN COMBINED WITH CHEMORADIOTHERAPY IN NEWLY DIAGNOSED MALIGNANT GLIOMA

Desjardins, Annick, Suarez, Cristina, Forsyth, Peter, Gueorguieva, Ivelina, Cleverly, Ann, Burkholder, Tiana, Desaiah, Durisala, Lahn, Michael M, Guba, Susan C, Wick, Wolfgang, Rodon, Jordi

Journal:

Year:

2016

Language:

english

File:

PDF, 46 KB

english, 2016

50

Potent and Selective BACE-1 Peptide Inhibitors Lower Brain Aβ Levels Mediated by Brain Shuttle Transport

Ruderisch, Nadine, Schlatter, Daniel, Kuglstatter, Andreas, Guba, Wolfgang, Huber, Sylwia, Cusulin, Carlo, Benz, Jörg, Rufer, Arne Christian, Hoernschemeyer, Joerg, Schweitzer, Christophe, Bülau, Tina

Journal:

Year:

2017

Language:

english

File:

PDF, 2.16 MB

english, 2017