{"metadata":{"_oai":{"id":"oai:ipsj.ixsq.nii.ac.jp:00234901","sets":["1164:2735:11468:11669"]},"path":["11669"],"owner":"44499","recid":"234901","title":["化学言語モデルに基づく天然物様化合物生成"],"pubdate":{"attribute_name":"公開日","attribute_value":"2024-06-13"},"_buckets":{"deposit":"4009d0f4-304c-4554-b17f-b3cdd41b3c0b"},"_deposit":{"id":"234901","pid":{"type":"depid","value":"234901","revision_id":0},"owners":[44499],"status":"published","created_by":44499},"item_title":"化学言語モデルに基づく天然物様化合物生成","author_link":["641006","641004","641005"],"item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"化学言語モデルに基づく天然物様化合物生成"}]},"item_keyword":{"attribute_name":"キーワード","attribute_value_mlt":[{"subitem_subject":"バイオ情報学1","subitem_subject_scheme":"Other"}]},"item_type_id":"4","publish_date":"2024-06-13","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/234901/files/IPSJ-MPS24148014.pdf","label":"IPSJ-MPS24148014.pdf"},"date":[{"dateType":"Available","dateValue":"2026-06-13"}],"format":"application/pdf","billing":["billing_file"],"filename":"IPSJ-MPS24148014.pdf","filesize":[{"value":"2.3 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":"17"},{"tax":["include_tax"],"price":"0","billingrole":"44"}],"accessrole":"open_date","version_id":"d67ebe05-c485-47ee-929c-d4a537000ff7","displaytype":"detail","licensetype":"license_note","license_note":"Copyright (c) 2024 by the Information Processing Society of Japan"}]},"item_4_creator_5":{"attribute_name":"著者名","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"坂野, 晃"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"古井, 海里"}],"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":"自然界で生物によって産生された天然物は生物学的な活性を持つことが多く，天然物の構造をもとにした新規薬剤の開発は昔からよく行われている．天然物創薬は現在でも重要視されているものの，低分子化合物のハイスループットスクリーニングの効率に比べると，天然物の複雑な構造による構造決定や合成の難しさが課題となっている．近年，深層学習による分子生成モデルの研究が進み，新規薬剤の設計，探索に用いられている．本研究では，事前学習済みの化学言語モデルを天然物データでファインチューニングすることで，天然物に似た化合物を生成するモデルを構築した．このモデルによって天然物が分布する化学空間を探索でき，新たな化合物を提案する分子設計支援手法として活用できる可能性を示した．","subitem_description_type":"Other"}]},"item_4_biblio_info_10":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicPageEnd":"8","bibliographic_titles":[{"bibliographic_title":"研究報告数理モデル化と問題解決（MPS）"}],"bibliographicPageStart":"1","bibliographicIssueDates":{"bibliographicIssueDate":"2024-06-13","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"14","bibliographicVolumeNumber":"2024-MPS-148"}]},"relation_version_is_last":true,"weko_creator_id":"44499"},"id":234901,"updated":"2025-01-19T09:40:35.816837+00:00","links":{},"created":"2025-01-19T01:36:47.308338+00:00"}