Automated docking of peptides and proteins by genetic algorithm

Junmei Wang, Tingjun Hou, Lirong Chen, Xiaojie Xu

Research output: Contribution to journalArticlepeer-review

19 Scopus citations


Genetic algorithm (GA) combined with random search has been applied to thoroughly search the appropriate associated sites for both peptide and protein complexes. Steric complementarity and energetic complementarity of ligand with its receptor have been separately considered in our two-stage automated docking. Eight complexes have been randomly selected from the Protein Data Bank to test our procedure. Conformations and orientations close to the crystallographically determined structures are obtained. For most cases, the smallest RMS (root mean square of distance) of the GA solutions is smaller than 1.0.

Original languageEnglish (US)
Pages (from-to)281-286
Number of pages6
JournalChemometrics and Intelligent Laboratory Systems
Issue number1-2
StatePublished - Jan 18 1999


  • Automated docking
  • Genetic algorithm
  • Random searching

ASJC Scopus subject areas

  • Analytical Chemistry
  • Software
  • Process Chemistry and Technology
  • Spectroscopy
  • Computer Science Applications


Dive into the research topics of 'Automated docking of peptides and proteins by genetic algorithm'. Together they form a unique fingerprint.

Cite this