http://chineseinput.net/에서 pinyin(병음)방식으로 중국어를 변환할 수 있습니다.
변환된 중국어를 복사하여 사용하시면 됩니다.
Dinesh Kumar Sriramulu,이선구 한국생물공학회 2023 KSBB Journal Vol.38 No.1
Molecular docking method helps predict the protein- ligand binding conformation, but its prediction accuracy is still limited and varies depending on the target ligand's structure and physicochemical properties. Therefore, understanding the ligand-dependent prediction accuracy is crucial in efficiently using the docking tool. In this study, we investigated how the prediction accuracy of AutoDock, a popular molecular docking tool, is affected by the aromaticity of the target ligand structure, ligand torsion number, and ligand hydrophobicity. The ligands with an aromatic ring showed substantially lower prediction accuracy than those without an aromatic ring. The ligands with lower torsion number showed higher prediction accuracy in the ligands with and without an aromatic ring. The hydrophobicity of ligands did not significantly influence the prediction accuracy in the case of ligands with an aromatic ring structure. However, the ligands without ring structure showed a clear difference in prediction accuracy depending on their hydrophobicity. These results are expected to be employed as a reference in molecular docking studies using AutoDock.