MolDock applied to structure-based virtual screening

Curr Drug Targets. 2010 Mar;11(3):327-34. doi: 10.2174/138945010790711941.


Molecular docking is a simulation process where the binding of a small molecule is identified in the structure of a protein target. There are several different computational approaches to solve this problem. Here it will be described recent developments in application of evolutionary algorithms to molecular docking simulations. Evolutionary algorithms are classified as a group of computational techniques based on the concepts of Darwin's theory of evolution that are designed to the best possible find solution to optimisation problems. A successfully implementation of this algorithm can be found in the program MolDock. The main features of MolDock are reviewed here we also describe application of MolDock to purine nucleoside phosphorylase, shikimate kinase and cyclin-dependent kinase 2.

Publication types

  • Research Support, Non-U.S. Gov't
  • Review

MeSH terms

  • Algorithms
  • Binding Sites
  • Computer Simulation*
  • Drug Delivery Systems
  • Drug Design*
  • Humans
  • Models, Molecular*
  • Protein Binding