Automated docking of peptides and proteins by genetic algorithm

Junmei Wang, Tingjun Hou, Lirong Chen, Xiaojie Xu

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

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
Volume45
Issue number1-2
DOIs
StatePublished - Jan 18 1999

Fingerprint

Docking
Complementarity
Peptides
Genetic algorithms
Genetic Algorithm
Proteins
Protein
Random Search
Conformation
Crystal orientation
Mean Square
Receptor
Conformations
Ligands
Roots
Banks

Keywords

  • Automated docking
  • Genetic algorithm
  • Random searching

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Statistics and Probability

Cite this

Automated docking of peptides and proteins by genetic algorithm. / Wang, Junmei; Hou, Tingjun; Chen, Lirong; Xu, Xiaojie.

In: Chemometrics and Intelligent Laboratory Systems, Vol. 45, No. 1-2, 18.01.1999, p. 281-286.

Research output: Contribution to journalArticle

Wang, Junmei ; Hou, Tingjun ; Chen, Lirong ; Xu, Xiaojie. / Automated docking of peptides and proteins by genetic algorithm. In: Chemometrics and Intelligent Laboratory Systems. 1999 ; Vol. 45, No. 1-2. pp. 281-286.
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