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1

How Reliable Are Current Docking Approaches for Structure-Based Drug Design? Lessons from Aldose Reductase

Matthias Zentgraf, Holger Steuber, Cornelia Koch, Concettina La Motta, Stefania Sartini, Christoph A. Sotriffer, Gerhard Klebe

Journal:

Angewandte Chemie International Edition

Year:

2007

Language:

english

File:

PDF, 406 KB

english, 2007

2

[Methods and Principles in Medicinal Chemistry] Virtual Screening (Principles, Challenges, and Practical Guidelines) || Virtual Screening on Homology Models

Sotriffer, Christoph

Year:

2011

Language:

english

File:

PDF, 290 KB

english, 2011

3

Addressing Protein Flexibility and Ligand Selectivity by “in situ Cross-Docking”

Matthias Zentgraf, Jasmine Fokkens, Christoph A. Sotriffer

Journal:

Year:

2006

Language:

english

File:

PDF, 197 KB

english, 2006

4

[Methods and Principles in Medicinal Chemistry] Virtual Screening Volume 3149 (Principles, Challenges, and Practical Guidelines) || Target-Based Virtual Screening on Small-Molecule Protein Binding Sites

Sotriffer, Christoph

Year:

2011

Language:

english

File:

PDF, 576 KB

english, 2011

5

[Methods and Principles in Medicinal Chemistry] Virtual Screening Volume 3149 (Principles, Challenges, and Practical Guidelines) || Target-Based Virtual Screening to Address Protein-Protein Interfaces

Sotriffer, Christoph

Year:

2011

Language:

english

File:

PDF, 589 KB

english, 2011

6

Identification and mapping of small-molecule binding sites in proteins: computational tools for structure-based drug design

Christoph Sotriffer, Gerhard Klebe

Journal:

Year:

2002

Language:

english

File:

PDF, 108 KB

english, 2002

7

From Ligand to Complexes. Part 2. Remarks on Human Immunodeficiency Virus type 1 Integrase Inhibition by β-Diketo Acid Metal Complexes

Bacchi, Alessia, Biemmi, Mariano, Carcelli, Mauro, Carta, Fabrizio, Compari, Carlotta, Fisicaro, Emilia, Rogolino, Dominga, Sechi, Mario, Sippel, Martin, Sotriffer, Christoph A., Sanchez, Tino W., Nea

Journal:

Journal of Medicinal Chemistry

Year:

2008

Language:

english

File:

PDF, 1.78 MB

english, 2008

8

Docking compared to 3D-pharmacophores: the scoring function challenge

Michael Hein, David Zilian, Christoph A. Sotriffer

Journal:

Drug Discovery Today: Technologies

Year:

2010

Language:

english

File:

PDF, 253 KB

english, 2010

9

[Methods and Principles in Medicinal Chemistry] Virtual Screening (Principles, Challenges, and Practical Guidelines) || Scenarios and Case Studies: Examples for Ligand-Based Virtual Screening

Sotriffer, Christoph

Year:

2011

Language:

english

File:

PDF, 293 KB

english, 2011

10

[Methods and Principles in Medicinal Chemistry] Virtual Screening (Principles, Challenges, and Practical Guidelines) || Applications and Success Stories in Virtual Screening

Sotriffer, Christoph

Year:

2011

Language:

english

File:

PDF, 390 KB

english, 2011

11

[Methods and Principles in Medicinal Chemistry] Virtual Screening (Principles, Challenges, and Practical Guidelines) || Fragment-Based Approaches in Virtual Screening

Sotriffer, Christoph

Year:

2011

Language:

english

File:

PDF, 349 KB

english, 2011

12

[IEEE 1999 International Symposium on Electromagnetic Compatibility (EMC'99) - Seattle, WA, USA (2-6 Aug. 1999)] 1999 IEEE International Symposium on Electromagnetic Compatability. Symposium Record (Cat. No.99CH36261) - Comparing different measurement approaches in a mode-stirred chamber

Petirsch, M., Kurner, W., Sotriffer, I., Schwab, A.

Year:

1999

Language:

english

File:

PDF, 414 KB

english, 1999

13

Das gröβere Österreich: Geistiges und soziales Leben von 1880 bis zur Gegenwart

Zohn, Harry, Sotriffer, Kristian

Journal:

World Literature Today

Year:

1983

Language:

english

File:

PDF, 409 KB

english, 1983

14

Highly Selective Butyrylcholinesterase Inhibitors with Tunable Duration of Action by Chemical Modification of Transferable Carbamate Units Exhibit Pronounced Neuroprotective Effect in an Alzheimer’s Disease Mouse Model

Hoffmann, Matthias, Stiller, Carina, Endres, Erik, Scheiner, Matthias, Gunesch, Sandra, Sotriffer, Christoph, Maurice, Tangui, Decker, Michael

Journal:

Journal of Medicinal Chemistry

Year:

2019

Language:

english

File:

PDF, 5.36 MB

english, 2019

15

Prediction of IgE(Lb4)–ligand complex structures by automated docking

R. H. Winger, K. R. Liedl, C. A. Sotriffer, A. M. Gamper, B. M. Rode, R. T. Kroemer, J. M. Varga

Journal:

Journal of Molecular Recognition

Year:

1996

Language:

english

File:

PDF, 1.44 MB

english, 1996

16

Wie verlässlich sind aktuelle Docking-Ansätze für strukturbasiertes Wirkstoffdesign? – Fallstudie zur Aldose-Reduktase

Matthias Zentgraf, Holger Steuber, Cornelia Koch, Concettina La Motta, Stefania Sartini, Christoph A. Sotriffer, Gerhard Klebe

Journal:

Angewandte Chemie

Year:

2007

Language:

german

File:

PDF, 408 KB

german, 2007

17

Thermodynamisches Inhibitionsprofil eines Cyclopentyl- und eines Cyclohexylderivats gegenüber Thrombin: gleich, jedoch aus unterschiedlichem Grund

Christof Gerlach, Michael Smolinski, Holger Steuber, Christoph A. Sotriffer, Andreas Heine, David G. Hangauer, Gerhard Klebe

Journal:

Angewandte Chemie

Year:

2007

Language:

german

File:

PDF, 518 KB

german, 2007

18

Thermodynamic Inhibition Profile of a Cyclopentyl and a Cyclohexyl Derivative towards Thrombin: The Same but for Different Reasons

Christof Gerlach, Michael Smolinski, Holger Steuber, Christoph A. Sotriffer, Andreas Heine, David G. Hangauer, Gerhard Klebe

Journal:

Angewandte Chemie International Edition

Year:

2007

Language:

english

File:

PDF, 518 KB

english, 2007

19

Identification and Mapping of Small-Molecule Binding Sites in Proteins: Computational Tools for Structure-Based Drug Design.

Christoph Sotriffer, Gerhard Klebe

Journal:

Year:

2002

File:

PDF, 25 KB

2002

20

Thalassiolins A—C: New Marine-Derived Inhibitors of HIV cDNA Integrase.

David C. Rowley, Mark S. T. Hansen, Denise Rhodes, Christoph A. Sotriffer, Haihong Ni, J. Andrew McCammon, Frederic D. Bushman, William Fenical

Journal:

Year:

2003

File:

PDF, 89 KB

2003

21

The Potential of P1 Site Alterations in Peptidomimetic Protease Inhibitors as Suggested by Virtual Screening and Explored by the Use of CC-Coupling Reagents

Steffen Weik, Torsten Luksch, Andreas Evers, Jark Böttcher, Christoph A. Sotriffer, Andrej Hasilik, Hans-Gerhard Löffler, Gerhard Klebe, Jörg Rademann

Journal:

Year:

2006

Language:

english

File:

PDF, 479 KB

english, 2006

22

Computer-Aided Design and Synthesis of Nonpeptidic Plasmepsin II and IV Inhibitors

Torsten Luksch, Nan-Si Chan, Sascha Brass, Christoph A. Sotriffer, Gerhard Klebe, Wibke E. Diederich

Journal:

Year:

2008

Language:

english

File:

PDF, 825 KB

english, 2008

23

Pyrrolidine Derivatives as Plasmepsin Inhibitors: Binding Mode Analysis Assisted by Molecular Dynamics Simulations of a Highly Flexible Protein

Torsten Luksch, Andreas Blum, Nina Klee, Wibke E. Diederich, Christoph A. Sotriffer, Gerhard Klebe

Journal:

Year:

2010

Language:

english

File:

PDF, 1.58 MB

english, 2010

24

Calculation of sequence-dependent free energies of hydration of dipeptides formed by alanine and glycine

Hannes H. Loeffler, Christoph A. Sotriffer, Rudolf H. Winger, Klaus R. Liedl, Bernd M. Rode

Journal:

Journal of Computational Chemistry

Year:

2001

Language:

english

File:

PDF, 232 KB

english, 2001

25

Lock-and-key motif as a concept for designing affinity adsorbents for protein purification

Dimitris Platis, Christoph A. Sotriffer, Yannis Clonis, Nikolaos E. Labrou

Journal:

Journal of Chromatography A

Year:

2006

Language:

english

File:

PDF, 625 KB

english, 2006

26

Thalassiolins A–C: new marine-derived inhibitors of HIV cDNA integrase

David C Rowley, Mark S.T Hansen, Denise Rhodes, Christoph A Sotriffer, Haihong Ni, J.Andrew McCammon, Frederic D Bushman, William Fenical

Journal:

Bioorganic & Medicinal Chemistry

Year:

2002

Language:

english

File:

PDF, 208 KB

english, 2002

27

Probing dynamic water molecules with rigid-ligand complexes

D Cappel, CA Sotriffer

Journal:

Chemistry Central Journal

Year:

2009

Language:

english

File:

PDF, 62 KB

english, 2009

28

Approaching the limits: scoring functions for affinity prediction

Christoph Sotriffer

Journal:

Journal of Cheminformatics

Year:

2010

Language:

english

File:

PDF, 141 KB

english, 2010

29

Virtual screening using structure-based consensus pharmacophore models and ensemble docking based on MD-generated conformations

Oliver Koch, Daniel Cappel, Monika Nocker, Timo Jaeger, Leopold Flohé, Christoph Sotriffer, Paul Selzer

Journal:

Journal of Cheminformatics

Year:

2011

Language:

english

File:

PDF, 99 KB

english, 2011

30

Probing flexibility and “induced-fit” phenomena in aldose reductase by comparative crystal structure analysis and molecular dynamics simulations

Christoph A. Sotriffer, Oliver Krämer, Gerhard Klebe

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2004

Language:

english

File:

PDF, 874 KB

english, 2004

31

Physicochemical descriptors to discriminate protein–protein interactions in permanent and transient complexes selected by means of machine learning algorithms

Peter Block, Juri Paern, Eyke Hüllermeier, Paul Sanschagrin, Christoph A. Sotriffer, Gerhard Klebe

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2006

Language:

english

File:

PDF, 463 KB

english, 2006

32

Development, validation, and application of adapted PEOE charges to estimate pKa values of functional groups in protein–ligand complexes

Paul Czodrowski, Ingo Dramburg, Christoph A. Sotriffer, Gerhard Klebe

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2006

Language:

english

File:

PDF, 438 KB

english, 2006

33

SFCscore: Scoring functions for affinity prediction of protein–ligand complexes

Christoph A. Sotriffer, Paul Sanschagrin, Hans Matter, Gerhard Klebe

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2008

Language:

english

File:

PDF, 1000 KB

english, 2008

34

Comparative Molecular Field Analysis of HIV-1 Reverse Transcriptase Inhibitors in the Class of 1[(2-Hydroxyethoxy)-methyl]-6-(phenylthio)thymine

Supa Hannongbua, Luckhana Lawtrakul, Christoph A. Sotriffer, Bernd M. Rode

Journal:

Molecular Informatics

Year:

1996

Language:

english

File:

PDF, 480 KB

english, 1996

35

Comparative docking studies on ligand binding to the multispecific antibodies IgE-La2 and IgE-Lb4

Christoph A. Sotriffer, Rudolf H. Winger, Klaus R. Liedl, Bernd M. Rode, Janos M. Varga

Journal:

Journal of Computer-Aided Molecular Design

Year:

1996

Language:

english

File:

PDF, 3.67 MB

english, 1996

36

Die Aufnahme von14CO2und die Verteilung des14C auf freie Aminosäuren und auf Proteinaminosäuren im Hellrot und im Blaulicht. [Objekt: Farnvorkeime vonDryopteris filix-mas(L.) Schott]

H. D. Payer, U. Sotriffer, H. Mohr

Journal:

Year:

1969

Language:

english

File:

PDF, 785 KB

english, 1969

37

Strategies for the design of inhibitors of aldose reductase, an enzyme showing pronounced induced-fit adaptations

G. Klebe, O. Krämer, C. Sotriffer

Journal:

Cellular and Molecular Life Sciences

Year:

2004

Language:

english

File:

PDF, 344 KB

english, 2004

38

Molecular dynamics ofMycobacterium tuberculosisKasA: implications for inhibitor and substrate binding and consequences for drug design

Benjamin Schaefer, Caroline Kisker, Christoph A. Sotriffer

Journal:

Journal of Computer-Aided Molecular Design

Year:

2011

Language:

english

File:

PDF, 1.34 MB

english, 2011

39

Investigation of the solvation of trimethylchlorostannane using far-infrared spectroscopy

W. Linert, V. Gutmann, A. Sotriffer

Journal:

Vibrational Spectroscopy

Year:

1990

Language:

english

File:

PDF, 450 KB

english, 1990

40

Application of multivariate data analysis methods to Comparative Molecular Field Analysis (CoMFA) data: Proton affinities and pKa prediction for nucleic acids components

Raimundo Gargallo, Christoph A. Sotriffer, Klaus R. Liedl, Bernd M. Rode

Journal:

Journal of Computer-Aided Molecular Design

Year:

1999

Language:

english

File:

PDF, 120 KB

english, 1999

41

A simple electrostatic switch important in the activation of type I protein kinase A by cyclic AMP

Dominico Vigil, Jung-Hsin Lin, Christoph A. Sotriffer, Juniper K. Pennypacker, J. Andrew McCammon, Susan S. Taylor

Journal:

Protein Science

Year:

2006

Language:

english

File:

PDF, 452 KB

english, 2006

42

[Methods and Principles in Medicinal Chemistry] Virtual Screening Volume 431 (Principles, Challenges, and Practical Guidelines) || Docking Methods for Virtual Screening: Principles and Recent Advances

Sotriffer, Christoph

Year:

2011

Language:

english

File:

PDF, 267 KB

english, 2011

43

[Methods and Principles in Medicinal Chemistry] Virtual Screening Volume 1087 (Principles, Challenges, and Practical Guidelines) || Preparing and Filtering Compound Databases for Virtual and Experimental Screening

Sotriffer, Christoph

Year:

2011

Language:

english

File:

PDF, 284 KB

english, 2011

44

Structure of the Yersinia pestis FabV Enoyl-ACP Reductase and Its Interaction with Two 2-Pyridone Inhibitors

Maria W. Hirschbeck, Jochen Kuper, Hao Lu, Nina Liu, Carla Neckles, Sonam Shah, Steffen Wagner, Christoph A. Sotriffer, Peter J. Tonge, Caroline Kisker

Journal:

Year:

2012

Language:

english

File:

PDF, 2.28 MB

english, 2012

45

Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions

Holger Steuber, Matthias Zentgraf, Christof Gerlach, Christoph A. Sotriffer, Andreas Heine, Gerhard Klebe

Journal:

Journal of Molecular Biology

Year:

2006

Language:

english

File:

PDF, 1.17 MB

english, 2006

46

Ligand-induced domain movement in an antibody fab: molecular dynamics studies confirm the unique domain movement observed experimentally for fab NC6.8 upon complexation and reveal its segmental flexibility

Christoph A Sotriffer, Klaus R Liedl, D.Scott Linthicum, Bernd M Rode, Janos M Varga

Journal:

Journal of Molecular Biology

Year:

1998

Language:

english

File:

PDF, 422 KB

english, 1998

47

Automated Docking of Ligands to Antibodies: Methods and Applications

Christoph A. Sotriffer, Wolfgang Flader, Rudolf H. Winger, Bernd M. Rode, Klaus R. Liedl, Janos M. Varga

Journal:

Year:

2000

Language:

english

File:

PDF, 235 KB

english, 2000

48

Protonation Changes upon Ligand Binding to Trypsin and Thrombin: Structural Interpretation Based on pKa Calculations and ITC Experiments

Paul Czodrowski, Christoph A. Sotriffer, Gerhard Klebe

Journal:

Journal of Molecular Biology

Year:

2007

Language:

english

File:

PDF, 703 KB

english, 2007

49

Tracing Changes in Protonation: A Prerequisite to Factorize Thermodynamic Data of Inhibitor Binding to Aldose Reductase

Holger Steuber, Paul Czodrowski, Christoph A. Sotriffer, Gerhard Klebe

Journal:

Journal of Molecular Biology

Year:

2007

Language:

english

File:

PDF, 1.47 MB

english, 2007

50

Are prions a relic of an early stage of peptide evolution?☆

Bernd M Rode, Wolfgang Flader, Christoph Sotriffer, Alessandro Righi

Journal:

Year:

1999

Language:

english

File:

PDF, 74 KB

english, 1999