| Item type |
紀要論文(ELS) / Departmental Bulletin Paper(1) |
| 公開日 |
2006-12-01 |
| タイトル |
|
|
タイトル |
HIV-1プロテアーゼ, P38, CDK-2複合体の立体構造を用いたドッキングソフトウェアの能力評価 |
|
言語 |
ja |
| タイトル |
|
|
タイトル |
Computational Docking of HIV-1 protease, p38 and CDK-2 for Software Validation |
|
言語 |
en |
| 言語 |
|
|
言語 |
jpn |
| キーワード |
|
|
言語 |
en |
|
主題Scheme |
Other |
|
主題 |
Computer-Aided Drug Design |
| キーワード |
|
|
言語 |
en |
|
主題Scheme |
Other |
|
主題 |
Structure-Based Drug Design |
| キーワード |
|
|
言語 |
en |
|
主題Scheme |
Other |
|
主題 |
Computational Docking |
| キーワード |
|
|
言語 |
en |
|
主題Scheme |
Other |
|
主題 |
Scoring Function |
| キーワード |
|
|
言語 |
en |
|
主題Scheme |
Other |
|
主題 |
Virtual Screening |
| 資源タイプ |
|
|
資源タイプ識別子 |
http://purl.org/coar/resource_type/c_6501 |
|
資源タイプ |
departmental bulletin paper |
| 著者名 |
小田, 彰史
吉田, 朋起
岡安, 愛
神山, 由紀子
高橋, 央宜
松崎, 久夫
|
| 抄録 |
|
|
内容記述タイプ |
Abstract |
|
内容記述 |
In this study, we evaluated the docking accuracy of software ArgusLab, which is one of freely available computational docking programs both for commercial and academic users, by using experimentally determined protein-ligand complex structures. The complexes include one of three proteins, HIV-1 protease, p38 and CDK-2, as target proteins. Because these proteins are well known drug targets, the tests can be suitable for practical use. All three steps of computational docking, i.e. pose construction, pose selection, and virtual screening, were tested for 16 complexes. The results indicate that ArgusLab can generate reasonable complex structures for around 50% of protein-ligand systems, and ligand flexibility play important roles in docking accuracy. Although pose construction and pose selection were successfully carried out both for HIV-1 protease and for CDK-2 complexes, for binding free energy calculations, which is one of the important steps in virtual screening, the accuracy of results for HIV-1 protease complexes was better than those of kinase complexes. By using these results as reference, reliable docking calculations are expected to be carried out by ArgusLab. |
|
言語 |
en |
| 書誌情報 |
ja : 東北薬科大学研究誌
en : Journal of Tohoku Pharmaceutical University
号 53,
p. 93-97,
発行日 2006-12
|
| 雑誌書誌ID |
|
|
収録物識別子タイプ |
NCID |
|
収録物識別子 |
AA1149311X |
KJ00004687281 (434.0 kB)
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