| Autor: |
Manfred Hendlich, Holger Gohlke, Gerhard Klebe |
| Rok vydání: |
2005 |
| Předmět: |
|
| Zdroj: |
Virtual Screening: An Alternative or Complement to High Throughput Screening? ISBN: 0792366336 |
| DOI: |
10.1007/0-306-46883-2_8 |
| Popis: |
The development of a new knowledge-based scoring function (DrugScore) and its power to recognize binding modes close to experiment, to predict binding affinities, and to identify ‘hot spots’ in binding pockets is presented. Structural information is extracted from crystallographically determined protein-ligand complexes using ReLiBase and converted into distance-dependent pair-preferences and solvent-accessible surface (SAS) dependent singlet preferences of protein and ligand atoms. The sum of the pair preferences and the singlet preferences is calculated using the 3D structure of protein-ligand complexes either taken directly from the X-raystructure or generated by the docking tool FlexX. DrugScore discriminates efficiently between well-docked ligand binding modes (root-mean-squaredeviation |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
|
