{"metadata":{"_oai":{"id":"oai:ipsj.ixsq.nii.ac.jp:00203872","sets":["1164:5352:10159:10160"]},"path":["10160"],"owner":"44499","recid":"203872","title":["共通な部分構造の再利用による高速なタンパク質リガンドドッキング手法の開発"],"pubdate":{"attribute_name":"公開日","attribute_value":"2020-03-05"},"_buckets":{"deposit":"c6f50703-ca09-4b68-adf4-b16c67cb8258"},"_deposit":{"id":"203872","pid":{"type":"depid","value":"203872","revision_id":0},"owners":[44499],"status":"published","created_by":44499},"item_title":"共通な部分構造の再利用による高速なタンパク質リガンドドッキング手法の開発","author_link":["503826","503833","503829","503832","503834","503830","503831","503827","503828","503835"],"item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"共通な部分構造の再利用による高速なタンパク質リガンドドッキング手法の開発"},{"subitem_title":"Development of an efficient protein-ligand docking method by reuse of fragments","subitem_title_language":"en"}]},"item_type_id":"4","publish_date":"2020-03-05","item_4_text_3":{"attribute_name":"著者所属","attribute_value_mlt":[{"subitem_text_value":"東京工業大学情報理工学院情報工学系"},{"subitem_text_value":"東京大学大学院農学生命科学研究科応用生命工学専攻"},{"subitem_text_value":"東京工業大学情報理工学院情報工学系"},{"subitem_text_value":"東京工業大学情報理工学院情報工学系"},{"subitem_text_value":"東京工業大学情報理工学院情報工学系"}]},"item_4_text_4":{"attribute_name":"著者所属(英)","attribute_value_mlt":[{"subitem_text_value":"Department of Computer Science, School of Computing, Tokyo Institute of Technology","subitem_text_language":"en"},{"subitem_text_value":"Department of Biotechnology, Graduate School of Agricultural and Life Sciences, The University of Tokyo","subitem_text_language":"en"},{"subitem_text_value":"Department of Computer Science, School of Computing, Tokyo Institute of Technology","subitem_text_language":"en"},{"subitem_text_value":"Department of Computer Science, School of Computing, Tokyo Institute of Technology","subitem_text_language":"en"},{"subitem_text_value":"Department of Computer Science, School of Computing, Tokyo Institute of Technology","subitem_text_language":"en"}]},"item_language":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"jpn"}]},"item_publisher":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"情報処理学会","subitem_publisher_language":"ja"}]},"publish_status":"0","weko_shared_id":-1,"item_file_price":{"attribute_name":"Billing file","attribute_type":"file","attribute_value_mlt":[{"url":{"url":"https://ipsj.ixsq.nii.ac.jp/record/203872/files/IPSJ-BIO20061004.pdf","label":"IPSJ-BIO20061004.pdf"},"date":[{"dateType":"Available","dateValue":"2022-03-05"}],"format":"application/pdf","billing":["billing_file"],"filename":"IPSJ-BIO20061004.pdf","filesize":[{"value":"1.7 MB"}],"mimetype":"application/pdf","priceinfo":[{"tax":["include_tax"],"price":"660","billingrole":"5"},{"tax":["include_tax"],"price":"330","billingrole":"6"},{"tax":["include_tax"],"price":"0","billingrole":"41"},{"tax":["include_tax"],"price":"0","billingrole":"44"}],"accessrole":"open_date","version_id":"111f57d3-1d62-4841-80c9-e4a33c2c44fd","displaytype":"detail","licensetype":"license_note","license_note":"Copyright (c) 2020 by the Information Processing Society of Japan"}]},"item_4_creator_5":{"attribute_name":"著者名","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"久保田, 陸人"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"柳澤, 渓甫"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"吉川, 寧"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"大上, 雅史"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"秋山, 泰"}],"nameIdentifiers":[{}]}]},"item_4_creator_6":{"attribute_name":"著者名(英)","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Rikuto, Kubota","creatorNameLang":"en"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Keisuke, Yanagisawa","creatorNameLang":"en"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Yasushi, Yoshikawa","creatorNameLang":"en"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Masahito, Ohue","creatorNameLang":"en"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Yutaka, Akiyama","creatorNameLang":"en"}],"nameIdentifiers":[{}]}]},"item_4_source_id_9":{"attribute_name":"書誌レコードID","attribute_value_mlt":[{"subitem_source_identifier":"AA12055912","subitem_source_identifier_type":"NCID"}]},"item_4_textarea_12":{"attribute_name":"Notice","attribute_value_mlt":[{"subitem_textarea_value":"SIG Technical Reports are nonrefereed and hence may later appear in any journals, conferences, symposia, etc."}]},"item_resource_type":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"resourceuri":"http://purl.org/coar/resource_type/c_18gh","resourcetype":"technical report"}]},"item_4_source_id_11":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"2188-8590","subitem_source_identifier_type":"ISSN"}]},"item_4_description_7":{"attribute_name":"論文抄録","attribute_value_mlt":[{"subitem_description":"創薬研究では数百万～数億件というきわめて多数の化合物群を扱う必要があり，ドッキングシミュレーションの高速化が求められている．本報告では，化合物の多くが共通な部分構造を持つことに着目し，部分構造に対する計算結果を再利用することにより 1 つの標的タンパク質に対して大量の化合物を高速に評価することに特化したドッキングツールを開発した．部分構造の計算結果から化合物全体のスコアを効率的に近似計算する手法を提案し，DUD-E Diverse Subset を用いた実験において，よく用いられているドッキングツールの一つである AutoDock Vina に比べ同等に近い精度を保った上で約 8.4 倍の高速化を確認した．","subitem_description_type":"Other"}]},"item_4_description_8":{"attribute_name":"論文抄録(英)","attribute_value_mlt":[{"subitem_description":"In the drug discovery, it is necessary to explore a large compound database composed of several to hundred millions of compounds, thus the acceleration of docking calculation is greatly demanded. Reuse of calculation results is one of the feasible ways to accelerate. In this study, we focused on the fact that many of the compounds have common substructures, called fragments, and developed a fast docking tool specialized for the evaluation of a large number of compounds by reusing the docking calculation results of fragments. We propose a docking method to evaluate compounds efficiently by the calculation results of fragments, and we confirmed that the proposed docking method was approximately 8.4 times faster than AutoDock Vina keeping almost same accuracy.","subitem_description_type":"Other"}]},"item_4_biblio_info_10":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicPageEnd":"8","bibliographic_titles":[{"bibliographic_title":"研究報告バイオ情報学（BIO）"}],"bibliographicPageStart":"1","bibliographicIssueDates":{"bibliographicIssueDate":"2020-03-05","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"4","bibliographicVolumeNumber":"2020-BIO-61"}]},"relation_version_is_last":true,"weko_creator_id":"44499"},"id":203872,"updated":"2025-01-19T20:24:53.408777+00:00","links":{},"created":"2025-01-19T01:06:12.370736+00:00"}