Abstract
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 language | English (US) |
|---|---|
| Pages (from-to) | 615-618 |
| Number of pages | 4 |
| Journal | Chinese Chemical Letters |
| Volume | 10 |
| Issue number | 7 |
| State | Published - Jul 1999 |
Keywords
- Genetic algorithm
- Molecular docking
- Simulated annealing
- Tabu search
ASJC Scopus subject areas
- General Chemistry