Gerhard Klebe

Overview

Best Publications

• A Fast Flexible Docking Method using an Incremental Construction Algorithm

  Matthias Rarey;Bernd Kramer;Thomas Lengauer;Gerhard Klebe

  3654
  Citations

• Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity.

  Gerhard Klebe;Ute Abraham;Thomas Mietzner

  2307
  Citations

• PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations

  Todd J. Dolinsky;Paul Czodrowski;Hui Li;Jens E. Nielsen

  2201
  Citations

• Knowledge-based scoring function to predict protein-ligand interactions

  Holger Gohlke;Manfred Hendlich;Gerhard Klebe

  1479
  Citations

• Approaches to the description and prediction of the binding affinity of small-molecule ligands to macromolecular receptors.

  Holger Gohlke;Gerhard Klebe

  1089
  Citations

• Virtual ligand screening: strategies, perspectives and limitations.

  Gerhard Klebe

  879
  Citations

• Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures

  Jens Sadowski;Johann Gasteiger;Gerhard Klebe

  793
  Citations

• 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.

  Markus Böhm;Jörg Stürzebecher;Gerhard Klebe

  654
  Citations

• Assessing scoring functions for protein-ligand interactions.

  Philippe Ferrara;Holger Gohlke;Daniel J. Price;Gerhard Klebe

  605
  Citations

• A new method to detect related function among proteins independent of sequence and fold homology.

  Stefan Schmitt;Daniel Kuhn;Gerhard Klebe

  561
  Citations

• Unexpected nanomolar inhibition of carbonic anhydrase by COX-2-selective celecoxib: new pharmacological opportunities due to related binding site recognition

  Alexander Weber;Angela Casini;Andreas Heine;Daniel Kuhn

  555
  Citations

• A Radical Anion Salt of 2,5‐Dimethyl‐N,N′‐dicyanoquinonediimine with Extremely High Electrical Conductivity

  Alexander Aumüller;Peter Erk;Gerhard Klebe;Siegfried Hünig

  495
  Citations

• Adding calorimetric data to decision making in lead discovery: a hot tip

  John E. Ladbury;Gerhard Klebe;Ernesto Freire

  476
  Citations

• 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.

  Hans F G Velec;Holger Gohlke;Gerhard Klebe

  465
  Citations

• What Can We Learn from Molecular Recognition in Protein–Ligand Complexes for the Design of New Drugs?

  Hans-Joachim Böhm;Gerhard Klebe

  451
  Citations

• Relibase: design and development of a database for comprehensive analysis of protein-ligand interactions.

  Manfred Hendlich;Andreas Bergner;Judith Günther;Gerhard Klebe

  432
  Citations

• Comparative molecular similarity index analysis (CoMSIA) to study hydrogen-bonding properties and to score combinatorial libraries.

  Gerhard Klebe;Ute Abraham

  421
  Citations

• Recent developments in structure-based drug design

  Gerhard Klebe

  409
  Citations

• Crystallochromy as a solid-state effect: correlation of molecular conformation, crystal packing and colour in perylene-3,4:9,10-bis(dicarboximide) pigments

  G. Klebe;F. Graser;E. Hädicke;J. Berndt

  394
  Citations

• Applying thermodynamic profiling in lead finding and optimization

  Gerhard Klebe

  354
  Citations