| Item type |
紀要論文(ELS) / Departmental Bulletin Paper(1) |
| 公開日 |
2007-12-01 |
| タイトル |
|
|
タイトル |
ArgusLabを使用したタンパク質-リガンド複合体の結合自由エネルギー予測 |
|
言語 |
ja |
| タイトル |
|
|
タイトル |
Prediction of Protein-Ligand Binding Free Energy by Using ArgusLab |
|
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 |
Binding Free Energy |
| 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
内山, 孝夫
大城, 信雄
山﨑, 尚希
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 accuracy of predicted binding free energies between proteins and ligands calculated by using software ArgusLab, which is one of freely available computational docking programs both for commercial and academic users. For the evaluation, experimentally determined protein-ligand binding affinities were used. The complexes include one of three proteins, adenosine deaminase, carboxypeptidase A and cathepsin K, as target proteins. Because these proteins are well-known drug targets, the tests can be suitable for practical use. Test sets were composed of 33 complexes. The results indicate that ArgusLab can predict binding free energies for all three types of drug targets, quantitatively. 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 54,
p. 93-98,
発行日 2007-12
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| 雑誌書誌ID |
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|
収録物識別子タイプ |
NCID |
|
収録物識別子 |
AA1149311X |
KJ00005384874 (488.8 kB)
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