A Comparison of Three Heuristic Algorithms for Molecular Docking

Ting Jun Hou, Jun Mei Wang, Xiao Jie Xu

Research output: Contribution to journalArticlepeer-review

12 Scopus citations


Three heuristic algorithms: simulated annealing, genetic algorithm, and Tabu search were compared to molecular docking procedure using 3 protein-ligand systems. Statistical analysis of the results indicated that the Tabu search showed the best performance in terms of locating solutions close to the crystallographic ligand conformation. From the comparisons, a hybrid search algorithm was proposed, which gave superior results compared with any one of the algorithms alone.

Original languageEnglish (US)
Pages (from-to)615-618
Number of pages4
JournalChinese Chemical Letters
Issue number7
StatePublished - Jul 1 1999


  • Genetic algorithm
  • Molecular docking
  • Simulated annealing
  • Tabu search

ASJC Scopus subject areas

  • Chemistry(all)


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