| 학회 |
한국공업화학회 |
| 학술대회 |
2022년 봄 (05/11 ~ 05/13, 제주국제컨벤션센터(ICC JEJU)) |
| 권호 |
26권 1호 |
| 발표분야 |
포스터-생물공학 |
| 제목 |
Effect of Ligand Structure on the Prediction Accuracy of AutoDock for Protein-Ligand binding conformation |
| 초록 |
The inefficiency in molecular docking techniques can be attributed to both the sampling and scoring process leading to false positives and thereby inaccurate results. One reason for this inefficiency could be the properties of the ligand as most of the methods target the ligand positioning inside the protein target. In this study, we have investigated the effects of ligand torsion number and hydrophobicity with respect to the ligand structure. The presence or absence of an aromatic ring in the ligand could affect the binding very significantly. We have used AutoDock, a molecular docking tool, to investigate the effects of rings in the ligand structure on the overall prediction efficiency of the binding affinity. The ligands with ring structure formed cation-pi and pi-pi interactions with the protein molecule contributing to the overall electrostatic forces which are not accounted for in the AutoDock scoring function. |
| 저자 |
Sriramulu Dinesh Kumar, Jebamani Petrina, Sun-Gu Lee
|
| 소속 |
Pusan National Univ. |
| 키워드 |
Autodock; protein-ligand interaction; binding energy; aromatic ring; molecular docking; ligand torsion number; binding pocket hydrophobicity
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| E-Mail |
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