{"updated":"2025-01-21T14:49:21.687311+00:00","metadata":{"_oai":{"id":"oai:ipsj.ixsq.nii.ac.jp:00092657","sets":["1164:5352:7133:7203"]},"path":["7203"],"owner":"11","recid":"92657","title":["結合自由エネルギー計算を用いた薬物クリアランス経路予測の改善"],"pubdate":{"attribute_name":"公開日","attribute_value":"2013-06-20"},"_buckets":{"deposit":"1b6f2e19-c5fa-4760-8d24-5324b2c66719"},"_deposit":{"id":"92657","pid":{"type":"depid","value":"92657","revision_id":0},"owners":[11],"status":"published","created_by":11},"item_title":"結合自由エネルギー計算を用いた薬物クリアランス経路予測の改善","author_link":["0","0"],"item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"結合自由エネルギー計算を用いた薬物クリアランス経路予測の改善"},{"subitem_title":"Improvement of drug clearance pathway prediction using binding free energy calculation","subitem_title_language":"en"}]},"item_keyword":{"attribute_name":"キーワード","attribute_value_mlt":[{"subitem_subject":"一般（BIO）","subitem_subject_scheme":"Other"}]},"item_type_id":"4","publish_date":"2013-06-20","item_4_text_3":{"attribute_name":"著者所属","attribute_value_mlt":[{"subitem_text_value":"東京工業大学大学院情報理工学研究科"},{"subitem_text_value":"東京工業大学大学院情報理工学研究科"},{"subitem_text_value":"東京工業大学大学院情報理工学研究科"},{"subitem_text_value":"東京工業大学大学院情報理工学研究科"}]},"item_4_text_4":{"attribute_name":"著者所属(英)","attribute_value_mlt":[{"subitem_text_value":"Graduate School of Information Science and Engineering, Tokyo Institute of Technology","subitem_text_language":"en"},{"subitem_text_value":"Graduate School of Information Science and Engineering, Tokyo Institute of Technology","subitem_text_language":"en"},{"subitem_text_value":"Graduate School of Information Science and Engineering, Tokyo Institute of Technology","subitem_text_language":"en"},{"subitem_text_value":"Graduate School of Information Science and Engineering, 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/92657/files/IPSJ-BIO13034015.pdf"},"date":[{"dateType":"Available","dateValue":"2015-06-20"}],"format":"application/pdf","billing":["billing_file"],"filename":"IPSJ-BIO13034015.pdf","filesize":[{"value":"441.0 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":"41"},{"tax":["include_tax"],"price":"0","billingrole":"44"}],"accessrole":"open_date","version_id":"35124229-22dc-4aa4-9e25-99e66f28810c","displaytype":"detail","licensetype":"license_note","license_note":"Copyright (c) 2013 by the Information Processing Society of Japan"}]},"item_4_creator_5":{"attribute_name":"著者名","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"齊藤, 有紀"},{"creatorName":"石田, 貴士"},{"creatorName":"関嶋, 政和"},{"creatorName":"秋山, 泰"}],"nameIdentifiers":[{}]}]},"item_4_creator_6":{"attribute_name":"著者名(英)","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Yuki, Saito","creatorNameLang":"en"},{"creatorName":"Takashi, Ishida","creatorNameLang":"en"},{"creatorName":"Masakazu, Sekijima","creatorNameLang":"en"},{"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_description_7":{"attribute_name":"論文抄録","attribute_value_mlt":[{"subitem_description":"近年，薬剤開発に必要な時間や費用が増大しており，薬剤開発の期間短縮や費用削減が求められている．そのための手法としてコンピュータ上でのシミュレーションを用いて，ターゲットとなるタンパク質を阻害する薬物の構造を設計する手法が注目を浴びている．一方で，薬物として使用する化合物は，体内で代謝・排泄されなければならないという条件がある．この条件を満たす薬物の選定のために行われるのが薬物クリアランス経路予測である．そこで我々は，コンピュータ上で行われるシミュレーションのひとつである，タンパク質と化合物のドッキング計算による結合自由エネルギー計算を，薬物クリアランス経路の予測に応用し，これまで我々が開発してきたクリアランス経路予測システムの精度改善を行った．","subitem_description_type":"Other"}]},"item_4_description_8":{"attribute_name":"論文抄録(英)","attribute_value_mlt":[{"subitem_description":"Recently, drug development needs longer term and larger budget than before, so it is needed to decrease of them. From such a reason, the computer simulation-based techniques to design drugs which inhibit a target-protein is in the spotlight now. On the other hand, the drugs must be metabolized and excreted. And, one of the techniques to search the chemical compound which satisfy this condition is the drug clearance pathway prediction. Then, we tried to use binding free energy calculation of protein-ligand complex with the docking calculation, one of the computer simulation, for the drug clearance pathway prediction, we improved precision of the system for drug clearance pathway prediction previously developed in our lab.","subitem_description_type":"Other"}]},"item_4_biblio_info_10":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicPageEnd":"6","bibliographic_titles":[{"bibliographic_title":"研究報告バイオ情報学（BIO）"}],"bibliographicPageStart":"1","bibliographicIssueDates":{"bibliographicIssueDate":"2013-06-20","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"15","bibliographicVolumeNumber":"2013-BIO-34"}]},"relation_version_is_last":true,"weko_creator_id":"11"},"created":"2025-01-18T23:41:29.620404+00:00","id":92657,"links":{}}