{"created":"2023-06-20T13:11:06.983477+00:00","id":148,"links":{},"metadata":{"_buckets":{"deposit":"c2558846-359c-4623-afa6-4954bf74e7d5"},"_deposit":{"created_by":15,"id":"148","owners":[15],"pid":{"revision_id":0,"type":"depid","value":"148"},"status":"published"},"_oai":{"id":"oai:tohoku-mpu.repo.nii.ac.jp:00000148","sets":["3:11"]},"author_link":[],"item_1_biblio_info_14":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2007-12","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"54","bibliographicPageEnd":"98","bibliographicPageStart":"93","bibliographic_titles":[{"bibliographic_title":"東北薬科大学研究誌","bibliographic_titleLang":"ja"},{"bibliographic_title":"Journal of Tohoku Pharmaceutical University","bibliographic_titleLang":"en"}]}]},"item_1_creator_6":{"attribute_name":"著者名(日)","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"小田, 彰史","creatorNameLang":"ja"},{"creatorName":"オダ, アキフミ","creatorNameLang":"ja-Kana"},{"creatorName":"Oda, Akifumi","creatorNameLang":"en"}]},{"creatorNames":[{"creatorName":"内山, 孝夫","creatorNameLang":"ja"},{"creatorName":"ウチヤマ, タカオ","creatorNameLang":"ja-Kana"},{"creatorName":"Uchiyama, Takao","creatorNameLang":"en"}]},{"creatorNames":[{"creatorName":"大城, 信雄","creatorNameLang":"ja"},{"creatorName":"オオキ, ノブオ","creatorNameLang":"ja-Kana"},{"creatorName":"Ohki, Nobuo","creatorNameLang":"en"}]},{"creatorNames":[{"creatorName":"山﨑, 尚希","creatorNameLang":"ja"},{"creatorName":"ヤマザキ, ナオキ","creatorNameLang":"ja-Kana"},{"creatorName":"Yamazaki, Naoki","creatorNameLang":"en"}]},{"creatorNames":[{"creatorName":"高橋, 央宜","creatorNameLang":"ja"},{"creatorName":"タカハシ, オウギ","creatorNameLang":"ja-Kana"},{"creatorName":"Takahashi, Ohgi","creatorNameLang":"en"}]},{"creatorNames":[{"creatorName":"松崎, 久夫","creatorNameLang":"ja"},{"creatorName":"マツザキ, ヒサオ","creatorNameLang":"ja-Kana"},{"creatorName":"Matsuzaki, Hisao","creatorNameLang":"en"}]}]},"item_1_description_11":{"attribute_name":"抄録(日)","attribute_value_mlt":[{"subitem_description":"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.","subitem_description_language":"en","subitem_description_type":"Abstract"}]},"item_1_source_id_13":{"attribute_name":"雑誌書誌ID","attribute_value_mlt":[{"subitem_source_identifier":"AA1149311X","subitem_source_identifier_type":"NCID"}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2007-12-01"}],"displaytype":"detail","filename":"KJ00005384874.pdf","filesize":[{"value":"488.8 kB"}],"format":"application/pdf","licensetype":"license_11","mimetype":"application/pdf","url":{"label":"KJ00005384874","objectType":"fulltext","url":"https://tohoku-mpu.repo.nii.ac.jp/record/148/files/KJ00005384874.pdf"},"version_id":"11a7ced3-9b34-4117-b660-a90803ea21f7"}]},"item_keyword":{"attribute_name":"キーワード","attribute_value_mlt":[{"subitem_subject":"Computer-Aided Drug Design","subitem_subject_language":"en","subitem_subject_scheme":"Other"},{"subitem_subject":"Structure-Based Drug Design","subitem_subject_language":"en","subitem_subject_scheme":"Other"},{"subitem_subject":"Binding Free Energy","subitem_subject_language":"en","subitem_subject_scheme":"Other"},{"subitem_subject":"Virtual Screening","subitem_subject_language":"en","subitem_subject_scheme":"Other"}]},"item_language":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"jpn"}]},"item_resource_type":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"resourcetype":"departmental bulletin paper","resourceuri":"http://purl.org/coar/resource_type/c_6501"}]},"item_title":"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","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"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","subitem_title_language":"ja"},{"subitem_title":"Prediction of Protein-Ligand Binding Free Energy by Using ArgusLab","subitem_title_language":"en"}]},"item_type_id":"1","owner":"15","path":["11"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2007-12-01"},"publish_date":"2007-12-01","publish_status":"0","recid":"148","relation_version_is_last":true,"title":["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"],"weko_creator_id":"15","weko_shared_id":-1},"updated":"2024-03-03T23:47:45.205841+00:00"}