{"created":"2023-06-20T13:11:07.982474+00:00","id":195,"links":{},"metadata":{"_buckets":{"deposit":"7728ede9-7ce5-4c02-8341-9a119248e6ee"},"_deposit":{"created_by":15,"id":"195","owners":[15],"pid":{"revision_id":0,"type":"depid","value":"195"},"status":"published"},"_oai":{"id":"oai:tohoku-mpu.repo.nii.ac.jp:00000195","sets":["3:9"]},"author_link":[],"item_1_biblio_info_14":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2006-12","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"53","bibliographicPageEnd":"97","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":"吉田, 朋起","creatorNameLang":"ja"},{"creatorName":"ヨシダ, トモキ","creatorNameLang":"ja-Kana"},{"creatorName":"Yoshida, Tomoki","creatorNameLang":"en"}]},{"creatorNames":[{"creatorName":"岡安, 愛","creatorNameLang":"ja"},{"creatorName":"オカヤス, メグミ","creatorNameLang":"ja-Kana"},{"creatorName":"Okayasu, Megumi","creatorNameLang":"en"}]},{"creatorNames":[{"creatorName":"神山, 由紀子","creatorNameLang":"ja"},{"creatorName":"カミヤマ, ユキコ","creatorNameLang":"ja-Kana"},{"creatorName":"Kamiyama, Yukiko","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 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.","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":"2006-12-01"}],"displaytype":"detail","filename":"KJ00004687281.pdf","filesize":[{"value":"434.0 kB"}],"format":"application/pdf","licensetype":"license_11","mimetype":"application/pdf","url":{"label":"KJ00004687281","objectType":"fulltext","url":"https://tohoku-mpu.repo.nii.ac.jp/record/195/files/KJ00004687281.pdf"},"version_id":"3d74eff9-4a92-485f-9329-6a722ca97295"}]},"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":"Computational Docking","subitem_subject_language":"en","subitem_subject_scheme":"Other"},{"subitem_subject":"Scoring Function","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":"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","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"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","subitem_title_language":"ja"},{"subitem_title":"Computational Docking of HIV-1 protease, p38 and CDK-2 for Software Validation","subitem_title_language":"en"}]},"item_type_id":"1","owner":"15","path":["9"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2006-12-01"},"publish_date":"2006-12-01","publish_status":"0","recid":"195","relation_version_is_last":true,"title":["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"],"weko_creator_id":"15","weko_shared_id":-1},"updated":"2024-03-03T23:50:54.967776+00:00"}