{"updated":"2025-01-20T04:05:55.834184+00:00","metadata":{"_oai":{"id":"oai:ipsj.ixsq.nii.ac.jp:00182438","sets":["1164:5352:9135:9203"]},"path":["9203"],"owner":"11","recid":"182438","title":["フラグメント伸長型化合物ドッキング計算のための重み付きオフラインキャッシュ問題の厳密解アルゴリズム"],"pubdate":{"attribute_name":"公開日","attribute_value":"2017-06-16"},"_buckets":{"deposit":"954d75a7-75cb-4998-b565-996a9f848daa"},"_deposit":{"id":"182438","pid":{"type":"depid","value":"182438","revision_id":0},"owners":[11],"status":"published","created_by":11},"item_title":"フラグメント伸長型化合物ドッキング計算のための重み付きオフラインキャッシュ問題の厳密解アルゴリズム","author_link":["397365","397361","397363","397368","397366","397367","397369","397364","397370","397362"],"item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"フラグメント伸長型化合物ドッキング計算のための重み付きオフラインキャッシュ問題の厳密解アルゴリズム"},{"subitem_title":"An exact algorithm for the weighted offline cache problem in protein-ligand docking based on fragment extension","subitem_title_language":"en"}]},"item_type_id":"4","publish_date":"2017-06-16","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／東京工業大学情報生命博士教育院"},{"subitem_text_value":"東京工業大学情報理工学院情報工学系／東京工業大学情報生命博士教育院"},{"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／東京工業大学科学技術創成研究院スマート創薬研究ユニット"},{"subitem_text_value":"東京工業大学情報理工学院情報工学系／東京工業大学情報生命博士教育院／東京工業大学科学技術創成研究院スマート創薬研究ユニット"}]},"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 / Education Academy of Computational Life Sciences (ACLS), Tokyo Institute of Technology","subitem_text_language":"en"},{"subitem_text_value":"Department of Computer Science, School of Computing, Tokyo Institute of Technology / Education Academy of Computational Life Sciences (ACLS), 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 / Advanced Computational Drug Discovery Unit (ACDD), Institute of Innovative Research, Tokyo Institute of Technology","subitem_text_language":"en"},{"subitem_text_value":"Department of Computer Science, School of Computing, Tokyo Institute of Technology / Education Academy of Computational Life Sciences (ACLS), Tokyo Institute of Technology / Advanced Computational Drug Discovery Unit (ACDD), Institute of Innovative Research, 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/182438/files/IPSJ-BIO17050038.pdf","label":"IPSJ-BIO17050038.pdf"},"date":[{"dateType":"Available","dateValue":"2019-06-16"}],"format":"application/pdf","billing":["billing_file"],"filename":"IPSJ-BIO17050038.pdf","filesize":[{"value":"986.5 kB"}],"mimetype":"application/pdf","priceinfo":[{"tax":["include_tax"],"price":"660","billingrole":"5"},{"tax":["include_tax"],"price":"330","billingrole":"6"},{"tax":["include_tax"],"price":"0","billingrole":"17"},{"tax":["include_tax"],"price":"0","billingrole":"44"}],"accessrole":"open_date","version_id":"46e4a392-f6dc-4257-bd8b-8077557a8cee","displaytype":"detail","licensetype":"license_note","license_note":"Copyright (c) 2017 by the Information Processing Society of Japan"}]},"item_4_creator_5":{"attribute_name":"著者名","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"柳澤, 渓甫"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"小峰, 駿汰"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"久保田, 陸人"}],"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":"Keisuke, Yanagisawa","creatorNameLang":"en"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Shunta, Komine","creatorNameLang":"en"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Rikuto, Kubota","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":"バーチャルスクリーニングにおける大規模なタンパク質 - 化合物ドッキング計算の高速化のために，化合物の部分構造であるフラグメントのドッキング計算結果を保存し，他の化合物の評価時に計算結果を再利用する方法が提案されている．しかし，従来提案されてきた手法はディスクアクセスを大量に発生させ，高速化率が十分ではなかった．さらなる高速化のためには，メモリ上に計算結果を保持してディスクアクセスを減らすことが考えらえるが，メモリ容量には上限があるため効率的な計算結果の保持を実現することが重要になる．本研究では，最適な計算結果の保持順番の導出を重み付きオフラインキャッシュ問題として定式化し，これを最小費用流問題に帰着させ，さらにこの帰着させたグラフの特徴を利用した高速な厳密解アルゴリズムを提案した．従来提案されていた非巡回有向グラフに対する最小費用流問題の厳密解アルゴリズムに比べて約 7 倍の高速化を達成した．","subitem_description_type":"Other"}]},"item_4_description_8":{"attribute_name":"論文抄録(英)","attribute_value_mlt":[{"subitem_description":"The need to accelerate large - scale protein - ligand docking in virtual screening against a huge compound database led researchers to propose a strategy that entails memorizing the evaluation result of the partial structure of a compound and reusing it to evaluate other compounds. However, the previous method required frequent disk accesses, resulting in insufficient acceleration. Thus, more efficient memory usage can be expected to lead to further acceleration, and optimal memory usage could be achieved by solving the weighted offline cache problem. In this research, we propose an exact algorithm for the weighted offline cache problem, which we reduce to the minimum cost flow problem, and utilize the characteristics of the graph generated for this problem as constraints. The proposed algorithm was shown to be approximately seven times faster compared to an existing exact algorithm specified for directed acyclic graphs.","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":"2017-06-16","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"38","bibliographicVolumeNumber":"2017-BIO-50"}]},"relation_version_is_last":true,"weko_creator_id":"11"},"created":"2025-01-19T00:50:03.244929+00:00","id":182438,"links":{}}