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논문 기본 정보
- 자료유형
- 학술저널
- 저자정보
- 발행연도
- 2023.3
- 수록면
- 70 - 75 (6page)
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초록· 키워드
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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.
목차
Abstract
1. INTRODUCTION
2. METHODOLOGY
3. RESULTS AND DISCUSSION
REFERENCES
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UCI(KEPA) : I410-ECN-0101-2023-470-001322223