ArgusLabによる結合自由エネルギー計算の評価

Chem-Bio Informatics Journal

小田 彰史¹  高橋 央宜¹ 

[1] 東北薬科大学薬学部

关键词: binding free energy;    結合自由エネルギー;    scoring function;    スコア関数;    structure-based drug design;    Structure-Based Drug Design;    virtual screening;    ヴァーチャルスクリーニング;   

DOI  :  10.1273/cbij.9.52

学科分类：生物化学/生物物理

来源: Chem-Bio Informatics Society

【 摘 要 】

References(10)Cited-By(2)We conducted a docking efficiency validation of ArgusLab, a free docking software program. In this study, the calculated binding free energies of protein-ligand complexes by scoring functions were compared with experimental binding affinities. Correlations between the calculated and experimental data were evaluated for 11 ArgusLab settings and compared. Our results indicate that ArgusLab is useful for virtual screening and the weight of van der Waals interactions are unimportant for binding free energy calculations using this software.

【 授权许可】

Unknown