{"metadata":{"_oai":{"id":"oai:ipsj.ixsq.nii.ac.jp:00216558","sets":["1164:2735:10865:10866"]},"path":["10866"],"owner":"44499","recid":"216558","title":["自由エネルギー摂動法計算におけるリガンドネットワーク構造の効率化"],"pubdate":{"attribute_name":"公開日","attribute_value":"2022-02-24"},"_buckets":{"deposit":"9379d61b-d348-49f2-b86d-c0f73f3100ab"},"_deposit":{"id":"216558","pid":{"type":"depid","value":"216558","revision_id":0},"owners":[44499],"status":"published","created_by":44499},"item_title":"自由エネルギー摂動法計算におけるリガンドネットワーク構造の効率化","author_link":["559064","559065"],"item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"自由エネルギー摂動法計算におけるリガンドネットワーク構造の効率化"}]},"item_type_id":"4","publish_date":"2022-02-24","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":"東京工業大学情報理工学院情報工学系"}]},"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/216558/files/IPSJ-MPS22137012.pdf","label":"IPSJ-MPS22137012.pdf"},"date":[{"dateType":"Available","dateValue":"2024-02-24"}],"format":"application/pdf","billing":["billing_file"],"filename":"IPSJ-MPS22137012.pdf","filesize":[{"value":"415.5 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":"082b80b2-77f3-48e7-9dec-cc852617ad14","displaytype":"detail","licensetype":"license_note","license_note":"Copyright (c) 2022 by the Information Processing Society of Japan"}]},"item_4_creator_5":{"attribute_name":"著者名","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"杉田, 駿也"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"大上, 雅史"}],"nameIdentifiers":[{}]}]},"item_4_source_id_9":{"attribute_name":"書誌レコードID","attribute_value_mlt":[{"subitem_source_identifier":"AN10505667","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":"2188-8833","subitem_source_identifier_type":"ISSN"}]},"item_4_description_7":{"attribute_name":"論文抄録","attribute_value_mlt":[{"subitem_description":"自由エネルギー摂動法 (Free Energy Perturbation，FEP) では，構造の近いリガンド間の相対的な標的結合親和性を予測できる．複数のリガンドについて FEP で予測を行う場合，全ての組合せの予測を行うと精度が下がり，計算コストも大きくなるため，適切なリガンド間での予測を行うことが重要である．リガンドをノード，FEP 計算を行うリガンド間をエッジとして表すと，ネットワークとして表現することができる．本研究では，どのようなネットワークで FEP 計算の精度が最も向上するのか，既存手法 LOMAP や DiffNet により生成されたネットワークの精度を検証し，課題について議論した．","subitem_description_type":"Other"}]},"item_4_biblio_info_10":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicPageEnd":"6","bibliographic_titles":[{"bibliographic_title":"研究報告数理モデル化と問題解決（MPS）"}],"bibliographicPageStart":"1","bibliographicIssueDates":{"bibliographicIssueDate":"2022-02-24","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"12","bibliographicVolumeNumber":"2022-MPS-137"}]},"relation_version_is_last":true,"weko_creator_id":"44499"},"id":216558,"updated":"2025-01-19T15:48:23.647522+00:00","links":{},"created":"2025-01-19T01:17:06.167958+00:00"}