| 학회 | 한국공업화학회 |
| 학술대회 | 2022년 봄 (05/11 ~ 05/13, 제주국제컨벤션센터(ICC JEJU)) |
| 권호 | 26권 1호 |
| 발표분야 | 포스터-생물공학 |
| 제목 | Effect of ligand torsion number on the AutoDock mediated prediction of protein-ligand binding affinity |
| 초록 | Molecular docking simulation is a usefultool in the prediction of protein-ligand binding affinity. However, thereliability of molecular docking is still weak in the estimation ofligand-binding free energy. In this study, we investigated how the ligandtorsion number has an influence on the binding affinity prediction of AutoDock.The pKd values of variousprotein-ligands were estimated by using the binding free energy function of AutoDockand compared with their experimental pKd values. The torsion numberdependent comparison showed that the predicted binding affinities were mostlyunderestimated in the complexes of higher torsion numbers, whereas the underestimatedand overestimated cases were relatively balanced at relatively lower torsionnumbers. A new weight factor fortorsion-free energy term of binding energy function was determined andintroduced to make a correction to the underestimation of bindingaffinity of ligands with high torsionnumbers. |
| 저자 | Sriramulu Dinesh Kumar, 이선구 |
| 소속 | 부산대 |
| 키워드 | Protein-ligand interactions; Binding energy; AutoDock; Torsional free energy; Weight factor; Torsion number |
