| 학회 |
한국공업화학회 |
| 학술대회 |
2022년 봄 (05/11 ~ 05/13, 제주국제컨벤션센터(ICC JEJU)) |
| 권호 |
26권 1호 |
| 발표분야 |
포스터-생물공학 |
| 제목 |
Effect of Molecular Properties of the Protein-Ligand Complex on the Prediction Accuracy of AutoDock |
| 초록 |
Molecular docking approach has been extensivelyused to predict the ligand’s binding conformation in the binding pocket of the protein.However, its prediction accuracy is still limited and highly dependent ontarget protein-ligand complexes. Inthis study, we investigated the effects of ligand torsionnumber and hydrophobicity, and binding-site hydrophobicity on the predictionaccuracy of AutoDock combinatorically as well as respectively. A clearunderstanding of how these properties affect the prediction accuracy wasobserved when these properties were studied combinatorically rather thanindividually. The combination of low ligand torsion number-hydrophilic ligand-hydrophobic binding site provided the best prediction accuracy while the highligand torsion number-hydrophilic ligand-hydrophobic binding pocket combinationshowed the least prediction accuracy |
| 저자 |
Sriramulu Dinesh Kumar, 이선구
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| 소속 |
부산대 |
| 키워드 |
Protein-ligand interactions; Molecular docking; AutoDock; Prediction accuracy; Torsion number; Ligand hydrophobicity; Binding pocket hydrophobicity
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| E-Mail |
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