Index-Based Searching of Interaction Patterns in Large Collections of Protein-Ligand Interfaces

Link:
Autor/in:
Erscheinungsjahr:
2017
Medientyp:
Text
Schlagworte:
  • Ligands
  • Docking
  • Structure-based virtual
  • Quantitative Structure-Activity Relationship
  • Drug Discovery
  • Pharmaceutical Preparations
  • Ligands
  • Docking
  • Structure-based virtual
  • Quantitative Structure-Activity Relationship
  • Drug Discovery
  • Pharmaceutical Preparations
Beschreibung:
  • Comparison of three-dimensional interaction patterns in large collections of protein-ligand interfaces is a key element for understanding protein-ligand interactions and supports various steps in the structure-based drug design process. Different methods exist that provide query systems to search for geometrical patterns in protein-ligand complexes. However, these tools do not meet all of the requirements, which are high query variability, an adjustable search set, and high retrieval speed. Here we present a new tool named PELIKAN that is able to search for a variety of geometrical queries in large protein structure collections in a reasonably short time. The data are stored in an SQLite database that can easily be constructed from any set of protein-ligand complexes. We present different test queries demonstrating the performance of the PELIKAN approach. Furthermore, two application scenarios show the usefulness of PELIKAN in structure-based design endeavors.
Lizenz:
  • info:eu-repo/semantics/closedAccess
Quellsystem:
Forschungsinformationssystem der UHH

Interne Metadaten
Quelldatensatz
oai:www.edit.fis.uni-hamburg.de:publications/e6b3f1ba-19ed-4ce2-a6e1-344d2b9810fb