Klebe G - Search Results

1

Pyrrolidine derivatives as plasmepsin inhibitors: binding mode analysis assisted by molecular dynamics simulations of a highly flexible protein.

Luksch T, Blum A, Klee N, Diederich WE, Sotriffer CA, Klebe G. Luksch T, et al. Among authors: klebe g. ChemMedChem. 2010 Mar 1;5(3):443-54. doi: 10.1002/cmdc.200900452. ChemMedChem. 2010. PMID: 20112327

2

Docking into knowledge-based potential fields: a comparative evaluation of DrugScore.

Sotriffer CA, Gohlke H, Klebe G. Sotriffer CA, et al. Among authors: klebe g. J Med Chem. 2002 May 9;45(10):1967-70. doi: 10.1021/jm025507u. J Med Chem. 2002. PMID: 11985464

3

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

Sotriffer C, Klebe G. Sotriffer C, et al. Among authors: klebe g. Farmaco. 2002 Mar;57(3):243-51. doi: 10.1016/s0014-827x(02)01211-9. Farmaco. 2002. PMID: 11989803 Review.

4

Structural and energetic determinants for enantiopreferences in kinetic resolution of lipases.

Bocola M, Stubbs MT, Sotriffer C, Hauer B, Friedrich T, Dittrich K, Klebe G. Bocola M, et al. Among authors: klebe g. Protein Eng. 2003 May;16(5):319-22. doi: 10.1093/protein/gzg047. Protein Eng. 2003. PMID: 12826722 No abstract available.

5

Crystallographic study of inhibitors of tRNA-guanine transglycosylase suggests a new structure-based pharmacophore for virtual screening.

Brenk R, Meyer EA, Reuter K, Stubbs MT, Garcia GA, Diederich F, Klebe G. Brenk R, et al. Among authors: klebe g. J Mol Biol. 2004 Apr 16;338(1):55-75. doi: 10.1016/j.jmb.2004.02.019. J Mol Biol. 2004. PMID: 15050823

6

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

Klebe G, Krämer O, Sotriffer C. Klebe G, et al. Cell Mol Life Sci. 2004 Apr;61(7-8):783-93. doi: 10.1007/s00018-003-3406-z. Cell Mol Life Sci. 2004. PMID: 15095003 Free PMC article. Review.

7

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

Sotriffer CA, Krämer O, Klebe G. Sotriffer CA, et al. Among authors: klebe g. Proteins. 2004 Jul 1;56(1):52-66. doi: 10.1002/prot.20021. Proteins. 2004. PMID: 15162486

8

Hydroxyethylene sulfones as a new scaffold to address aspartic proteases: design, synthesis, and structural characterization.

Specker E, Böttcher J, Heine A, Sotriffer CA, Lilie H, Schoop A, Müller G, Griebenow N, Klebe G. Specker E, et al. Among authors: klebe g. J Med Chem. 2005 Oct 20;48(21):6607-19. doi: 10.1021/jm050224y. J Med Chem. 2005. PMID: 16220977

9

AffinDB: a freely accessible database of affinities for protein-ligand complexes from the PDB.

Block P, Sotriffer CA, Dramburg I, Klebe G. Block P, et al. Among authors: klebe g. Nucleic Acids Res. 2006 Jan 1;34(Database issue):D522-6. doi: 10.1093/nar/gkj039. Nucleic Acids Res. 2006. PMID: 16381925 Free PMC article.

10

Unexpected novel binding mode of pyrrolidine-based aspartyl protease inhibitors: design, synthesis and crystal structure in complex with HIV protease.

Specker E, Böttcher J, Brass S, Heine A, Lilie H, Schoop A, Müller G, Griebenow N, Klebe G. Specker E, et al. Among authors: klebe g. ChemMedChem. 2006 Jan;1(1):106-17. doi: 10.1002/cmdc.200500008. ChemMedChem. 2006. PMID: 16892342

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