Send to

Choose Destination
J Comput Chem. 2010 Jul 15;31(9):1911-8. doi: 10.1002/jcc.21478.

A new Lamarckian genetic algorithm for flexible ligand-receptor docking.

Author information

Center for Bioinformatics, Saarland University, 66123 Saarbr├╝cken, Germany.


We present a Lamarckian genetic algorithm (LGA) variant for flexible ligand-receptor docking which allows to handle a large number of degrees of freedom. Our hybrid method combines a multi-deme LGA with a recently published gradient-based method for local optimization of molecular complexes. We compared the performance of our new hybrid method to two non gradient-based search heuristics on the Astex diverse set for flexible ligand-receptor docking. Our results show that the novel approach is clearly superior to other LGAs employing a stochastic optimization method. The new algorithm features a shorter run time and gives substantially better results, especially with increasing complexity of the ligands. Thus, it may be used to dock ligands with many rotatable bonds with high efficiency.

[Indexed for MEDLINE]

Supplemental Content

Full text links

Icon for Wiley
Loading ...
Support Center