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Gerhard Klebe

This is a preview profile on BiomedExperts - the first literature-based scientific social network. It brings the right researchers together and allows them to collaborate online. Collexis and Dell provide the BiomedExperts network of +1.5 Million pre-calculated profiles free of charge to researchers worldwide.

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Co-Publications
Name
23
Heine, Andreas
19
Sotriffer, Christoph
15
Stubbs, Milton
15
Reuter, Klaus
10
Steuber, Holger
10
Schlitzer, Martin
9
Silber, Katrin
8
Böttcher, Jark
7
Brenk, Ruth
7
Hüllermeier, Eyke
7
Ortmann, Regina
6
Weskamp, Nils
6
Wiesner, Jochen
6
Garcia, Gonzalo
6
Jomaa, Hassan

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Publications

TOP 3
Ritschel Tina; Atmanene Cédric; Reuter Klaus; Van Dorsselaer Alain; Sanglier-Cianferani Sarah; Klebe Gerhard
An integrative approach combining noncovalent mass spectrometry, enzyme kinetics and X-ray crystallography to decipher Tgt protein-protein and protein-RNA interaction.
Kohler Philipp C; Ritschel Tina; Schweizer W Bernd; Klebe Gerhard; Diederich François
High-affinity inhibitors of tRNA-guanine transglycosylase replacing the function of a structural water cluster.
Baum Bernhard; Muley Laveena; Heine Andreas; Smolinski Michael; Hangauer David; Klebe Gerhard
Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin.

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All Publications

2009: Ritschel Tina; Atmanene Cédric; Reuter Klaus; Van Dorsselaer Alain; Sanglier-Cianferani Sarah; Klebe Gerhard
An integrative approach combining noncovalent mass spectrometry, enzyme kinetics and X-ray crystallography to decipher Tgt protein-protein and protein-RNA interaction.
Journal of molecular biology 2009;393(4):833-47.
2009: Kohler Philipp C; Ritschel Tina; Schweizer W Bernd; Klebe Gerhard; Diederich François
High-affinity inhibitors of tRNA-guanine transglycosylase replacing the function of a structural water cluster.
Chemistry (Weinheim an der Bergstrasse, Germany) 2009;15(41):10809-17.
2009: Baum Bernhard; Muley Laveena; Heine Andreas; Smolinski Michael; Hangauer David; Klebe Gerhard
Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin.
Journal of molecular biology 2009;391(3):552-64.
2009: Fober Thomas; Mernberger Marco; Klebe Gerhard; Hüllermeier Eyke
Evolutionary construction of multiple graph alignments for the structural analysis of biomolecules.
Bioinformatics (Oxford, England) 2009;25(16):2110-7.
2009: Weskamp Nils; Hüllermeier Eyke; Klebe Gerhard
Merging chemical and biological space: Structural mapping of enzyme binding pocket space.
Proteins 2009;76(2):317-30.
2009: Baum Bernhard; Mohamed Menshawy; Zayed Mohamed; Gerlach Christof; Heine Andreas; Hangauer David; Klebe Gerhard
More than a simple lipophilic contact: a detailed thermodynamic analysis of nonbasic residues in the s1 pocket of thrombin.
Journal of molecular biology 2009;390(1):56-69.
2009: Eisenmann Michael; Steuber Holger; Zentgraf Matthias; Altenkämper Mirko; Ortmann Regina; Perruchon Johann; Klebe Gerhard; Schlitzer Martin
Structure-based optimization of aldose reductase inhibitors originating from virtual screening.
ChemMedChem 2009;4(5):809-19.
2009: Ramsden Nicola L; Buetow Lori; Dawson Alice; Kemp Lauris A; Ulaganathan Venkatsubramanian; Brenk Ruth; Klebe Gerhard; Hunter William N
A structure-based approach to ligand discovery for 2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase: a target for antimicrobial therapy.
Journal of medicinal chemistry 2009;52(8):2531-42.
2009: Ritschel Tina; Hoertner Simone; Heine Andreas; Diederich François; Klebe Gerhard
Crystal structure analysis and in silico pKa calculations suggest strong pKa shifts of ligands as driving force for high-affinity binding to TGT.
Chembiochem : a European journal of chemical biology 2009;10(4):716-27.
2008: Böttcher Jark; Blum Andreas; Heine Andreas; Diederich Wibke E; Klebe Gerhard
Structural and kinetic analysis of pyrrolidine-based inhibitors of the drug-resistant Ile84Val mutant of HIV-1 protease.
Journal of molecular biology 2008;383(2):347-57.
2008: Sotriffer Christoph A; Sanschagrin Paul; Matter Hans; Klebe Gerhard
SFCscore: scoring functions for affinity prediction of protein-ligand complexes.
Proteins 2008;73(2):395-419.
2008: Blum Andreas; Böttcher Jark; Sammet Benedikt; Luksch Torsten; Heine Andreas; Klebe Gerhard; Diederich Wibke E
Achiral oligoamines as versatile tool for the development of aspartic protease inhibitors.
Bioorganic & medicinal chemistry 2008;16(18):8574-86.
2008: Luksch Torsten; Chan Nan-Si; Brass Sascha; Sotriffer Christoph A; Klebe Gerhard; Diederich Wibke E
Computer-aided design and synthesis of nonpeptidic plasmepsin II and IV inhibitors.
ChemMedChem 2008;3(9):1323-36.
2008: Böttcher Jark; Blum Andreas; Dörr Stefanie; Heine Andreas; Diederich Wibke E; Klebe Gerhard
Targeting the open-flap conformation of HIV-1 protease with pyrrolidine-based inhibitors.
ChemMedChem 2008;3(9):1337-44.
2008: Kohring Katja; Wiesner Jochen; Altenkämper Mirko; Sakowski Jacek; Silber Katrin; Hillebrecht Alexander; Haebel Peter; Dahse Hans-Martin; Ortmann Regina; Jomaa Hassan; Klebe Gerhard; Schlitzer Martin
Development of benzophenone-based farnesyltransferase inhibitors as novel antimalarials.
ChemMedChem 2008;3(8):1217-31.
2008: Perruchon Johann; Ortmann Regina; Altenkämper Mirko; Silber Katrin; Wiesner Jochen; Jomaa Hassan; Klebe Gerhard; Schlitzer Martin
Studies addressing the importance of charge in the binding of fosmidomycin-like molecules to deoxyxylulosephosphate reductoisomerase.
ChemMedChem 2008;3(8):1232-41.
2008: Steuber Holger; Heine Andreas; Podjarny Alberto; Klebe Gerhard
Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
Journal of molecular biology 2008;379(5):991-1016.
2008: Kupas Katrin; Ultsch Alfred; Klebe Gerhard
Large scale analysis of protein-binding cavities using self-organizing maps and wavelet-based surface patches to describe functional properties, selectivity discrimination, and putative cross-reactivity.
Proteins 2008;71(3):1288-306.
2008: Blum Andreas; Böttcher Jark; Heine Andreas; Klebe Gerhard; Diederich Wibke E
Structure-guided design of C2-symmetric HIV-1 protease inhibitors based on a pyrrolidine scaffold.
Journal of medicinal chemistry 2008;51(7):2078-87.
2008: Hillebrecht Alexander; Klebe Gerhard
Use of 3D QSAR models for database screening: a feasibility study.
Journal of chemical information and modeling 2008;48(2):384-96.
2007: Tidten Naomi; Stengl Bernhard; Heine Andreas; Garcia George A; Klebe Gerhard; Reuter Klaus
Glutamate versus glutamine exchange swaps substrate selectivity in tRNA-guanine transglycosylase: insight into the regulation of substrate selectivity by kinetic and crystallographic studies.
Journal of molecular biology 2007;374(3):764-76.
2007: Steuber Holger; Czodrowski Paul; Sotriffer Christoph A; Klebe Gerhard
Tracing changes in protonation: a prerequisite to factorize thermodynamic data of inhibitor binding to aldose reductase.
Journal of molecular biology 2007;373(5):1305-20.
2007: Kuhn Daniel; Weskamp Nils; Hüllermeier Eyke; Klebe Gerhard
Functional classification of protein kinase binding sites using Cavbase.
ChemMedChem 2007;2(10):1432-47.
2007: Ortmann Regina; Wiesner Jochen; Silber Katrin; Klebe Gerhard; Jomaa Hassan; Schlitzer Martin
Novel deoxyxylulosephosphate-reductoisomerase inhibitors: fosmidomycin derivatives with spacious acyl residues.
Archiv der Pharmazie 2007;340(9):483-90.
2007: Azim-Zadeh Omid; Hillebrecht Alexander; Linne Uwe; Marahiel Mohamed A; Klebe Gerhard; Lingelbach Klaus; Nyalwidhe Julius
Use of biotin derivatives to probe conformational changes in proteins.
The Journal of biological chemistry 2007;282(30):21609-17.
2007: Stengl Bernhard; Meyer Emmanuel A; Heine Andreas; Brenk Ruth; Diederich François; Klebe Gerhard
Crystal structures of tRNA-guanine transglycosylase (TGT) in complex with novel and potent inhibitors unravel pronounced induced-fit adaptations and suggest dimer formation upon substrate binding.
Journal of molecular biology 2007;370(3):492-511.
2007: Czodrowski Paul; Sotriffer Christoph A; Klebe Gerhard
Atypical protonation states in the active site of HIV-1 protease: a computational study.
Journal of chemical information and modeling 2007;47(4):1590-8.
2007: Dolinsky Todd J; Czodrowski Paul; Li Hui; Nielsen Jens E; Jensen Jan H; Klebe Gerhard; Baker Nathan A
PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations.
Nucleic acids research 2007;35(Web Server issue):W522-5.
2007: Block Peter; Weskamp Nils; Wolf Alexander; Klebe Gerhard
Strategies to search and design stabilizers of protein-protein interactions: a feasibility study.
Proteins 2007;68(1):170-86.
2007: Steuber Holger; Zentgraf Matthias; La Motta Concettina; Sartini Stefania; Heine Andreas; Klebe Gerhard
Evidence for a novel binding site conformer of aldose reductase in ligand-bound state.
Journal of molecular biology 2007;369(1):186-97.
2007: Steuber Holger; Heine Andreas; Klebe Gerhard
Structural and thermodynamic study on aldose reductase: nitro-substituted inhibitors with strong enthalpic binding contribution.
Journal of molecular biology 2007;368(3):618-38.
2007: Weskamp Nils; Hüllermeier Eyke; Kuhn Daniel; Klebe Gerhard
Multiple graph alignment for the structural analysis of protein active sites.
IEEE/ACM transactions on computational biology and bioinformatics / IEEE, ACM 2007;4(2):310-20.
2007: Czodrowski Paul; Sotriffer Christoph A; Klebe Gerhard
Protonation changes upon ligand binding to trypsin and thrombin: structural interpretation based on pK(a) calculations and ITC experiments.
Journal of molecular biology 2007;367(5):1347-56.
2007: Di Fenza Armida; Heine Andreas; Koert Ulrich; Klebe Gerhard
Understanding binding selectivity toward trypsin and factor Xa: the role of aromatic interactions.
ChemMedChem 2007;2(3):297-308.
2007: Gerlach Christof; Münzel Martin; Baum Bernhard; Gerber Hans-Dieter; Craan Tobias; Diederich Wibke E; Klebe Gerhard
KNOBLE: a knowledge-based approach for the design and synthesis of readily accessible small-molecule chemical probes to test protein binding.
Angewandte Chemie (International ed. in English) 2007;46(47):9105-9.
2007: Hörtner Simone R; Ritschel Tina; Stengl Bernhard; Kramer Christian; Schweizer W Bernd; Wagner Björn; Kansy Manfred; Klebe Gerhard; Diederich François
Potent inhibitors of tRNA-guanine transglycosylase, an enzyme linked to the pathogenicity of the Shigella bacterium: charge-assisted hydrogen bonding.
Angewandte Chemie (International ed. in English) 2007;46(43):8266-9.
2007: Gerlach Christof; Smolinski Michael; Steuber Holger; Sotriffer Christoph A; Heine Andreas; Hangauer David G; Klebe Gerhard
Thermodynamic inhibition profile of a cyclopentyl and a cyclohexyl derivative towards thrombin: the same but for different reasons.
Angewandte Chemie (International ed. in English) 2007;46(44):8511-4.
2007: Köhler Karen; Hillebrecht Alexander; Schulze Wischeler Johannes; Innocenti Alessio; Heine Andreas; Supuran Claudiu T; Klebe Gerhard
Saccharin inhibits carbonic anhydrases: possible explanation for its unpleasant metallic aftertaste.
Angewandte Chemie (International ed. in English) 2007;46(40):7697-9.
2007: Zentgraf Matthias; Steuber Holger; Koch Cornelia; La Motta Concettina; Sartini Stefania; Sotriffer Christoph A; Klebe Gerhard
How reliable are current docking approaches for structure-based drug design? Lessons from aldose reductase.
Angewandte Chemie (International ed. in English) 2007;46(19):3575-8.
2006: Grimm Clemens; Ficner Ralf; Sgraja Tanja; Haebel Peter; Klebe Gerhard; Reuter Klaus
Crystal structure of Bacillus subtilis S-adenosylmethionine:tRNA ribosyltransferase-isomerase.
Biochemical and biophysical research communications 2006;351(3):695-701.
2006: Weber Alexander; Böhm Markus; Supuran Claudiu T; Scozzafava Andrea; Sotriffer Christoph A; Klebe Gerhard
3D QSAR selectivity analyses of carbonic anhydrase inhibitors: insights for the design of isozyme selective inhibitors.
Journal of chemical information and modeling 2006;46(6):2737-60.
2006: Block Peter; Paern Juri; Hüllermeier Eyke; Sanschagrin Paul; Sotriffer Christoph A; Klebe Gerhard
Physicochemical descriptors to discriminate protein-protein interactions in permanent and transient complexes selected by means of machine learning algorithms.
Proteins 2006;65(3):607-22.
2006: Czodrowski Paul; Dramburg Ingo; Sotriffer Christoph A; Klebe Gerhard
Development, validation, and application of adapted PEOE charges to estimate pKa values of functional groups in protein-ligand complexes.
Proteins 2006;65(2):424-37.
2006: Steuber Holger; Zentgraf Matthias; Gerlach Christof; Sotriffer Christoph A; Heine Andreas; Klebe Gerhard
Expect the unexpected or caveat for drug designers: multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions.
Journal of molecular biology 2006;363(1):174-87.
2006: Hillebrecht Alexander; Supuran Claudiu T; Klebe Gerhard
Integrated approach using protein and ligand information to analyze selectivity- and affinity-determining features of carbonic anhydrase isozymes.
ChemMedChem 2006;1(8):839-53.
2006: Klebe Gerhard
Virtual ligand screening: strategies, perspectives and limitations.
Drug discovery today 2006;11(13-14):580-94.
2006: Al-Gharabli Samer I; Shah Syed T Ali; Weik Steffen; Schmidt Marco F; Mesters Jeroen R; Kuhn Daniel; Klebe Gerhard; Hilgenfeld Rolf; Rademann Jörg
An efficient method for the synthesis of peptide aldehyde libraries employed in the discovery of reversible SARS coronavirus main protease (SARS-CoV Mpro) inhibitors.
Chembiochem : a European journal of chemical biology 2006;7(7):1048-55.
2006: Kuhn Daniel; Weskamp Nils; Schmitt Stefan; Hüllermeier Eyke; Klebe Gerhard
From the similarity analysis of protein cavities to the functional classification of protein families using cavbase.
Journal of molecular biology 2006;359(4):1023-44.
2006: Weik Steffen; Luksch Torsten; Evers Andreas; Böttcher Jark; Sotriffer Christoph A; Hasilik Andrej; Löffler Hans-Gerhard; Klebe Gerhard; Rademann Jörg
The potential of P1 site alterations in peptidomimetic protease inhibitors as suggested by virtual screening and explored by the use of C-C-coupling reagents.
ChemMedChem 2006;1(4):445-57.
2006: Peifer Christian; Stoiber Thomas; Unger Eberhard; Totzke Frank; Schächtele Christoph; Marmé Dieter; Brenk Ruth; Klebe Gerhard; Schollmeyer Dieter; Dannhardt Gerd
Design, synthesis, and biological evaluation of 3,4-diarylmaleimides as angiogenesis inhibitors.
Journal of medicinal chemistry 2006;49(4):1271-81.
2006: Steuber Holger; Zentgraf Matthias; Podjarny Alberto; Heine Andreas; Klebe Gerhard
High-resolution crystal structure of aldose reductase complexed with the novel sulfonyl-pyridazinone inhibitor exhibiting an alternative active site anchoring group.
Journal of molecular biology 2006;356(1):45-56.
2006: Specker Edgar; Böttcher Jark; Brass Sascha; Heine Andreas; Lilie Hauke; Schoop Andreas; Müller Gerhard; Griebenow Nils; Klebe Gerhard
Unexpected novel binding mode of pyrrolidine-based aspartyl protease inhibitors: design, synthesis and crystal structure in complex with HIV protease.
ChemMedChem 2006;1(1):106-17.
2006: Block Peter; Sotriffer Christoph A; Dramburg Ingo; Klebe Gerhard
AffinDB: a freely accessible database of affinities for protein-ligand complexes from the PDB.
Nucleic acids research 2006;34(Database issue):D522-6.
2006: Fokkens Jasmine; Klebe Gerhard
A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates.
Angewandte Chemie (International ed. in English) 2006;45(6):985-9.
2005: Esteva Mónica I; Kettler Katja; Maidana Cristina; Fichera Laura; Ruiz Andrés M; Bontempi Esteban J; Andersson Björn; Dahse Hans-Martin; Haebel Peter; Ortmann Regina; Klebe Gerhard; Schlitzer Martin
Benzophenone-based farnesyltransferase inhibitors with high activity against Trypanosoma cruzi.
Journal of medicinal chemistry 2005;48(23):7186-91.
2005: Stengl Bernhard; Reuter Klaus; Klebe Gerhard
Mechanism and substrate specificity of tRNA-guanine transglycosylases (TGTs): tRNA-modifying enzymes from the three different kingdoms of life share a common catalytic mechanism.
Chembiochem : a European journal of chemical biology 2005;6(11):1926-39.
2005: Koch O; Bocola M; Klebe G
Cooperative effects in hydrogen-bonding of protein secondary structure elements: a systematic analysis of crystal data using Secbase.
Proteins 2005;61(2):310-7.
2005: Specker Edgar; Böttcher Jark; Heine Andreas; Sotriffer Christoph A; Lilie Hauke; Schoop Andreas; Müller Gerhard; Griebenow Nils; Klebe Gerhard
Hydroxyethylene sulfones as a new scaffold to address aspartic proteases: design, synthesis, and structural characterization.
Journal of medicinal chemistry 2005;48(21):6607-19.
2005: Velec Hans F G; Gohlke Holger; Klebe Gerhard
DrugScore(CSD)-knowledge-based scoring function derived from small molecule crystal data with superior recognition rate of near-native ligand poses and better affinity prediction.
Journal of medicinal chemistry 2005;48(20):6296-303.
2005: Petrova Tatiana; Steuber Holger; Hazemann Isabelle; Cousido-Siah Alexandra; Mitschler Andre; Chung Roland; Oka Mitsuru; Klebe Gerhard; El-Kabbani Ossama; Joachimiak Andrzej; Podjarny Alberto
Factorizing selectivity determinants of inhibitor binding toward aldose and aldehyde reductases: structural and thermodynamic properties of the aldose reductase mutant Leu300Pro-fidarestat complex.
Journal of medicinal chemistry 2005;48(18):5659-65.
2005: Werner Christof; Stubbs Milton T; Krauth-Siegel R Luise; Klebe Gerhard
The crystal structure of Plasmodium falciparum glutamate dehydrogenase, a putative target for novel antimalarial drugs.
Journal of molecular biology 2005;349(3):597-607.
2005: Silber Katrin; Heidler Philipp; Kurz Thomas; Klebe Gerhard
AFMoC enhances predictivity of 3D QSAR: a case study with DOXP-reductoisomerase.
Journal of medicinal chemistry 2005;48(10):3547-63.
2005: Specker Edgar; Böttcher Jark; Lilie Hauke; Heine Andreas; Schoop Andreas; Müller Gerhard; Griebenow Nils; Klebe Gerhard
An old target revisited: two new privileged skeletons and an unexpected binding mode for HIV-protease inhibitors.
Angewandte Chemie (International ed. in English) 2005;44(20):3140-4.
2005: Kettler Katja; Wiesner Jochen; Silber Katrin; Haebel Peter; Ortmann Regina; Sattler Isabel; Dahse Hans-Martin; Jomaa Hassan; Klebe Gerhard; Schlitzer Martin
Non-thiol farnesyltransferase inhibitors: N-(4-aminoacylamino-3-benzoylphenyl)-3-[5-(4-nitrophenyl)-2 furyl]acrylic acid amides and their antimalarial activity.
European journal of medicinal chemistry 2005;40(1):93-101.
2004: Kupas Katrin; Ultsch Alfred; Klebe Gerhard
Comparison of substructural epitopes in enzyme active sites using self-organizing maps.
Journal of computer-aided molecular design 2004;18(11):697-708.
2004: Evers Andreas; Klebe Gerhard
Successful virtual screening for a submicromolar antagonist of the neurokinin-1 receptor based on a ligand-supported homology model.
Journal of medicinal chemistry 2004;47(22):5381-92.
2004: Sgraja Tanja; Ulschmid Julia; Becker Katja; Schneuwly Stephan; Klebe Gerhard; Reuter Klaus; Heine Andreas
Structural insights into the neuroprotective-acting carbonyl reductase Sniffer of Drosophila melanogaster.
Journal of molecular biology 2004;342(5):1613-24.
2004: Mitsch Andreas; Wissner Pia; Böhm Markus; Silber Katrin; Klebe Gerhard; Sattler Isabel; Schlitzer Martin
Non-thiol farnesyltransferase inhibitors: utilization of the far aryl binding site by 5-cinnamoylaminobenzophenones.
Archiv der Pharmazie 2004;337(9):493-501.
2004: Mitsch Andreas; Wissner Pia; Silber Katrin; Haebel Peter; Sattler Isabel; Klebe Gerhard; Schlitzer Martin
Non-thiol farnesyltransferase inhibitors: N-(4-tolylacetylamino-3-benzoylphenyl)-3-arylfurylacrylic acid amides.
Bioorganic & medicinal chemistry 2004;12(17):4585-600.
2004: Weskamp Nils; Kuhn Daniel; Hüllermeier Eyke; Klebe Gerhard
Efficient similarity search in protein structure databases by k-clique hashing.
Bioinformatics (Oxford, England) 2004;20(10):1522-6.
2004: Sotriffer Christoph A; Krämer Oliver; Klebe Gerhard
Probing flexibility and "induced-fit" phenomena in aldose reductase by comparative crystal structure analysis and molecular dynamics simulations.
Proteins 2004;56(1):52-66.
2004: Kraemer Oliver; Hazemann Isabelle; Podjarny Alberto D; Klebe Gerhard
Virtual screening for inhibitors of human aldose reductase.
Proteins 2004;55(4):814-23.
2004: Klebe G; Krämer O; Sotriffer C
Strategies for the design of inhibitors of aldose reductase, an enzyme showing pronounced induced-fit adaptations.
Cellular and molecular life sciences : CMLS 2004;61(7-8):783-93.
2004: Brenk Ruth; Meyer Emmanuel A; Reuter Klaus; Stubbs Milton T; Garcia George A; Diederich François; Klebe Gerhard
Crystallographic study of inhibitors of tRNA-guanine transglycosylase suggests a new structure-based pharmacophore for virtual screening.
Journal of molecular biology 2004;338(1):55-75.
2004: Weber Alexander; Casini Angela; Heine Andreas; Kuhn Daniel; Supuran Claudiu T; Scozzafava Andrea; Klebe Gerhard
Unexpected nanomolar inhibition of carbonic anhydrase by COX-2-selective celecoxib: new pharmacological opportunities due to related binding site recognition.
Journal of medicinal chemistry 2004;47(3):550-7.
2004: Rauh Daniel; Klebe Gerhard; Stubbs Milton T
Understanding protein-ligand interactions: the price of protein flexibility.
Journal of molecular biology 2004;335(5):1325-41.
2004: Wiesner Jochen; Kettler Katja; Sakowski Jacek; Ortmann Regina; Katzin Alejandro M; Kimura Emília A; Silber Katrin; Klebe Gerhard; Jomaa Hassan; Schlitzer Martin
Farnesyltransferase inhibitors inhibit the growth of malaria parasites in vitro and in vivo.
Angewandte Chemie (International ed. in English) 2004;43(2):251-4.
2003: Evers Andreas; Gohlke Holger; Klebe Gerhard
Ligand-supported homology modelling of protein binding-sites using knowledge-based potentials.
Journal of molecular biology 2003;334(2):327-45.
2003: Brenk Ruth; Stubbs Milton T; Heine Andreas; Reuter Klaus; Klebe Gerhard
Flexible adaptations in the structure of the tRNA-modifying enzyme tRNA-guanine transglycosylase and their implications for substrate selectivity, reaction mechanism and structure-based drug design.
Chembiochem : a European journal of chemical biology 2003;4(10):1066-77.
2003: Kittendorf Jeffrey D; Sgraja Tanja; Reuter Klaus; Klebe Gerhard; Garcia George A
An essential role for aspartate 264 in catalysis by tRNA-guanine transglycosylase from Escherichia coli.
The Journal of biological chemistry 2003;278(43):42369-76.
2003: Rauh Daniel; Klebe Gerhard; Stürzebecher Jörg; Stubbs Milton T
ZZ made EZ: influence of inhibitor configuration on enzyme selectivity.
Journal of molecular biology 2003;330(4):761-70.
2003: Bocola M; Stubbs M T; Sotriffer C; Hauer B; Friedrich T; Dittrich K; Klebe G
Structural and energetic determinants for enantiopreferences in kinetic resolution of lipases.
Protein engineering 2003;16(5):319-22.
2003: Grimm Clemens; Evers Andreas; Brock Matthias; Maerker Claudia; Klebe Gerhard; Buckel Wolfgang; Reuter Klaus
Crystal structure of 2-methylisocitrate lyase (PrpB) from Escherichia coli and modelling of its ligand bound active centre.
Journal of molecular biology 2003;328(3):609-21.
2003: Kettler Katja; Sakowski Jacek; Silber Katrin; Sattler Isabel; Klebe Gerhard; Schlitzer Martin
Non-thiol farnesyltransferase inhibitors: N-(4-acylamino-3-benzoylphenyl)-3-[5-(4-nitrophenyl)-2-furyl]acrylic acid amides.
Bioorganic & medicinal chemistry 2003;11(7):1521-30.
2003: Brenk Ruth; Naerum Lars; Grädler Ulrich; Gerber Hans-Dieter; Garcia George A; Reuter Klaus; Stubbs Milton T; Klebe Gerhard
Virtual screening for submicromolar leads of tRNA-guanine transglycosylase based on a new unexpected binding mode detected by crystal structure analysis.
Journal of medicinal chemistry 2003;46(7):1133-43.
2003: Günther Judith; Bergner Andreas; Hendlich Manfred; Klebe Gerhard
Utilising structural knowledge in drug design strategies: applications using Relibase.
Journal of molecular biology 2003;326(2):621-36.
2003: Hendlich Manfred; Bergner Andreas; Günther Judith; Klebe Gerhard
Relibase: design and development of a database for comprehensive analysis of protein-ligand interactions.
Journal of molecular biology 2003;326(2):607-20.
2003: Reyda Sabine; Sohn Christian; Klebe Gerhard; Rall Kathrin; Ullmann Dirk; Jakubke Hans Dieter; Stubbs Milton T
Reconstructing the binding site of factor Xa in trypsin reveals ligand-induced structural plasticity.
Journal of molecular biology 2003;325(5):963-77.
2002: Gohlke Holger; Klebe Gerhard
DrugScore meets CoMFA: adaptation of fields for molecular comparison (AFMoC) or how to tailor knowledge-based pair-potentials to a particular protein.
Journal of medicinal chemistry 2002;45(19):4153-70.
2002: Jung Tobias; Kamm Walter; Breitenbach Armin; Klebe Gerhard; Kissel Thomas
Loading of tetanus toxoid to biodegradable nanoparticles from branched poly(sulfobutyl-polyvinyl alcohol)-g-(lactide-co-glycolide) nanoparticles by protein adsorption: a mechanistic study.
Pharmaceutical research 2002;19(8):1105-13.
2002: Gohlke Holger; Klebe Gerhard
Approaches to the description and prediction of the binding affinity of small-molecule ligands to macromolecular receptors.
Angewandte Chemie (International ed. in English) 2002;41(15):2644-76.
2002: Grüneberg Sven; Stubbs Milton T; Klebe Gerhard
Successful virtual screening for novel inhibitors of human carbonic anhydrase: strategy and experimental confirmation.
Journal of medicinal chemistry 2002;45(17):3588-602.
2002: Rauh Daniel; Reyda Sabine; Klebe Gerhard; Stubbs Milton T
Trypsin mutants for structure-based drug design: expression, refolding and crystallisation.
Biological chemistry 2002;383(7-8):1309-14.
2002: Sotriffer Christoph A; Gohlke Holger; Klebe Gerhard
Docking into knowledge-based potential fields: a comparative evaluation of DrugScore.
Journal of medicinal chemistry 2002;45(10):1967-70.
2002: Böhm Markus; Klebe Gerhard
Development of new hydrogen-bond descriptors and their application to comparative molecular field analyses.
Journal of medicinal chemistry 2002;45(8):1585-97.
2002: Sotriffer Christoph; Klebe Gerhard
Identification and mapping of small-molecule binding sites in proteins: computational tools for structure-based drug design.
Farmaco (Società chimica italiana : 1989) 2002;57(3):243-51.
2002: Meyer Emmanuel A; Brenk Ruth; Castellano Ronald K; Furler Maya; Klebe Gerhard; Diederich François
De novo design, synthesis, and in vitro evaluation of inhibitors for prokaryotic tRNA-guanine transglycosylase: a dramatic sulfur effect on binding affinity.
Chembiochem : a European journal of chemical biology 2002;3(2-3):250-3.
2002: Stubbs Milton T; Reyda Sabine; Dullweber Frank; Möller Maren; Klebe Gerhard; Dorsch Dieter; Mederski Werner W K R; Wurziger Hanns
pH-dependent binding modes observed in trypsin crystals: lessons for structure-based drug design.
Chembiochem : a European journal of chemical biology 2002;3(2-3):246-9.
2002: Reuter Klaus; Sanderbrand Silke; Jomaa Hassan; Wiesner Jochen; Steinbrecher Irina; Beck Ewald; Hintz Martin; Klebe Gerhard; Stubbs Milton T
Crystal structure of 1-deoxy-D-xylulose-5-phosphate reductoisomerase, a crucial enzyme in the non-mevalonate pathway of isoprenoid biosynthesis.
The Journal of biological chemistry 2002;277(7):5378-84.
2001: Dullweber F; Stubbs M T; Musil D; Stürzebecher J; Klebe G
Factorising ligand affinity: a combined thermodynamic and crystallographic study of trypsin and thrombin inhibition.
Journal of molecular biology 2001;313(3):593-614.
2001: Kamm W; Hauptmann J; Behrens I; Stürzebecher J; Dullweber F; Gohlke H; Stubbs M; Klebe G; Kissel T
Transport of peptidomimetic thrombin inhibitors with a 3-amidino-phenylalanine structure: permeability and efflux mechanism in monolayers of a human intestinal cell line (Caco-2).
Pharmaceutical research 2001;18(8):1110-8.
2001: Schafferhans A; Klebe G
Docking ligands onto binding site representations derived from proteins built by homology modelling.
Journal of molecular biology 2001;307(1):407-27.
2001: Grädler U; Gerber H D; Goodenough-Lashua D M; Garcia G A; Ficner R; Reuter K; Stubbs M T; Klebe G
A new target for shigellosis: rational design and crystallographic studies of inhibitors of tRNA-guanine transglycosylase.
Journal of molecular biology 2001;306(3):455-67.
2000: Grimm C; Maser E; Möbus E; Klebe G; Reuter K; Ficner R
The crystal structure of 3alpha -hydroxysteroid dehydrogenase/carbonyl reductase from Comamonas testosteroni shows a novel oligomerization pattern within the short chain dehydrogenase/reductase family.
The Journal of biological chemistry 2000;275(52):41333-9.
2000: Nissink JWM; Verdonk M L; Klebe G
Simple knowledge-based descriptors to predict protein-ligand interactions. methodology and validation.
Journal of computer-aided molecular design 2000;14(8):787-803.
2000: Grimm C; Klebe G; Ficner R; Reuter K
Screening orthologs as an important variable in crystallization: preliminary X-ray diffraction studies of the tRNA-modifying enzyme S-adenosyl-methionine:tRNA ribosyl transferase/isomerase.
Acta crystallographica. Section D, Biological crystallography 2000;56(Pt 4):484-8.
2000: Gohlke H; Hendlich M; Klebe G
Knowledge-based scoring function to predict protein-ligand interactions.
Journal of molecular biology 2000;295(2):337-56.
2000: Klebe G
Recent developments in structure-based drug design.
Journal of molecular medicine (Berlin, Germany) 2000;78(5):269-81.
1999: Grädler U; Ficner R; Garcia G A; Stubbs M T; Klebe G; Reuter K
Mutagenesis and crystallographic studies of Zymomonas mobilis tRNA-guanine transglycosylase to elucidate the role of serine 103 for enzymatic activity.
FEBS letters 1999;454(1-2):142-6.
1999: Böhm M; St rzebecher J; Klebe G
Three-dimensional quantitative structure-activity relationship analyses using comparative molecular field analysis and comparative molecular similarity indices analysis to elucidate selectivity differences of inhibitors binding to trypsin, thrombin, and factor Xa.
Journal of medicinal chemistry 1999;42(3):458-77.
1999: Klebe G; Mietzner T; Weber F
Methodological developments and strategies for a fast flexible superposition of drug-size molecules.
Journal of computer-aided molecular design 1999;13(1):35-49.
1999: Klebe G; Abraham U
Comparative molecular similarity index analysis (CoMSIA) to study hydrogen-bonding properties and to score combinatorial libraries.
Journal of computer-aided molecular design 1999;13(1):1-10.
1994: Klebe G; Mietzner T; Weber F
Different approaches toward an automatic structural alignment of drug molecules: applications to sterol mimics, thrombin and thermolysin inhibitors.
Journal of computer-aided molecular design 1994;8(6):751-78.
1994: Klebe G; Abraham U; Mietzner T
Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity.
Journal of medicinal chemistry 1994;37(24):4130-46.
1994: Klebe G; Mietzner T
A fast and efficient method to generate biologically relevant conformations.
Journal of computer-aided molecular design 1994;8(5):583-606.
1993: Klebe G; Abraham U
On the prediction of binding properties of drug molecules by comparative molecular field analysis.
Journal of medicinal chemistry 1993;36(1):70-80.

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