关键词: 多肽对接, 蛋白质-多肽间相互作用, 结合位点预测, 对接优化

Abstract: Protein-peptide interaction is prevailing in computational biology, the accurate binding site prediction of protein-peptide is of great importance for understanding signal pathway in vivo, protein functionality and rational drug design. Since computational protein-peptide docking methods can provide sufficient modeling, the performance of them is crucial for experimental accuracy and docking success. In this paper, by reviewing current research progress in protein-peptide docking, it has a comprehensive understanding of protein-peptide docking methods performance, and especially extends the Fully Informed Particle Swarm Dock （FIPSDock） docking method to protein-peptide complexes for test. Experiments are conducted on 21 test cases of standard peptide docking benchmark peptiDB and another custom dataset with 13 cases, to have a comparative comparison of docking accuracy and success rate, the results demonstrate feasibility and novel performance of  FIPSDock for peptide docking.

Key words: peptide docking, protein-peptide interaction, binding site prediction, docking minimization