{"metadata":{"_oai":{"id":"oai:ipsj.ixsq.nii.ac.jp:00218678","sets":["1164:5352:10882:10963"]},"path":["10963"],"owner":"44499","recid":"218678","title":["物理化学的特性に着目したタンパク質間相互作用阻害候補化合物の生成"],"pubdate":{"attribute_name":"公開日","attribute_value":"2022-06-20"},"_buckets":{"deposit":"145e16f9-398c-4ee2-91b3-df1e7daad82b"},"_deposit":{"id":"218678","pid":{"type":"depid","value":"218678","revision_id":0},"owners":[44499],"status":"published","created_by":44499},"item_title":"物理化学的特性に着目したタンパク質間相互作用阻害候補化合物の生成","author_link":["569263","569264","569265"],"item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"物理化学的特性に着目したタンパク質間相互作用阻害候補化合物の生成"}]},"item_type_id":"4","publish_date":"2022-06-20","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"},{"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 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/218678/files/IPSJ-BIO22070048.pdf","label":"IPSJ-BIO22070048.pdf"},"date":[{"dateType":"Available","dateValue":"2024-06-20"}],"format":"application/pdf","billing":["billing_file"],"filename":"IPSJ-BIO22070048.pdf","filesize":[{"value":"581.0 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":"8432273d-c8ee-4ff4-ac32-9a2ce401195f","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":"兒嶋, 佑季"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"小杉, 孝嗣"}],"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":"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":"タンパク質間相互作用 (PPI) は様々な疾病と関連があることから，創薬において重要な標的である．しかし PPI を標的とする医薬品は，従来の低分子の経口医薬品が持つ “Rule of five (RO5)” などの物理化学的経験則とは大きく異なる特性を持つため，従来の分子生成モデルなどで扱われてきた手法では効率的に生成することが困難であった．本研究では，PPI 阻害剤候補となる分子の生成に特化した深層強化学習に基づく分子生成モデルを提案する．既存の低分子向けの生成モデルのスコアリング関数に改良を加えることで，より PPI 阻害剤になりやすい化合物を生成できるようにした．また，今後のアッセイ実験等での活用を想定して，実際に生成された化合物を収載した PPI 標的向けのバーチャルライブラリの構築を試みた．","subitem_description_type":"Other"}]},"item_4_biblio_info_10":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicPageEnd":"6","bibliographic_titles":[{"bibliographic_title":"研究報告バイオ情報学（BIO）"}],"bibliographicPageStart":"1","bibliographicIssueDates":{"bibliographicIssueDate":"2022-06-20","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"48","bibliographicVolumeNumber":"2022-BIO-70"}]},"relation_version_is_last":true,"weko_creator_id":"44499"},"id":218678,"updated":"2025-01-19T15:05:05.616677+00:00","links":{},"created":"2025-01-19T01:19:01.942326+00:00"}