{"links":{},"id":2008007,"metadata":{"_oai":{"id":"oai:ipsj.ixsq.nii.ac.jp:02008007","sets":["1164:10193:1771568464376:1771568514585"]},"path":["1771568514585"],"owner":"80578","recid":"2008007","title":["Frasco-VS：フラグメントに基づく薬剤候補化合物選抜の量子アニーリングによる実現"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2026-03-09"},"_buckets":{"deposit":"371aaa88-e989-4873-a726-6a21e7e2a15b"},"_deposit":{"id":"2008007","pid":{"type":"depid","value":"2008007","revision_id":0},"owners":[80578],"status":"published","created_by":80578},"item_title":"Frasco-VS：フラグメントに基づく薬剤候補化合物選抜の量子アニーリングによる実現","author_link":[],"item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Frasco-VS：フラグメントに基づく薬剤候補化合物選抜の量子アニーリングによる実現","subitem_title_language":"ja"},{"subitem_title":"Frasco-VS: Quantum Annealing for Fragment-based Drug Candidate Screening","subitem_title_language":"en"}]},"item_keyword":{"attribute_name":"キーワード","attribute_value_mlt":[{"subitem_subject":"アニーリング","subitem_subject_scheme":"Other"}]},"item_type_id":"4","publish_date":"2026-03-09","item_4_text_3":{"attribute_name":"著者所属","attribute_value_mlt":[{"subitem_text_value":"東京科学大学情報理工学院"},{"subitem_text_value":"アヘッド・バイオコンピューティング"},{"subitem_text_value":"東芝デジタルソリューションズ"},{"subitem_text_value":"アヘッド・バイオコンピューティング"}]},"item_4_text_4":{"attribute_name":"著者所属(英)","attribute_value_mlt":[{"subitem_text_value":"School of Computing, Institute of Science Tokyo","subitem_text_language":"en"},{"subitem_text_value":"Ahead Biocomputing, Co., Ltd.","subitem_text_language":"en"},{"subitem_text_value":"Toshiba Digital Solutions Corporation","subitem_text_language":"en"},{"subitem_text_value":"Ahead Biocomputing, Co., Ltd.","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/2008007/files/IPSJ-QS26017005.pdf","label":"IPSJ-QS26017005.pdf"},"date":[{"dateType":"Available","dateValue":"2028-03-09"}],"format":"application/pdf","billing":["billing_file"],"filename":"IPSJ-QS26017005.pdf","filesize":[{"value":"3.3 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":"53"},{"tax":["include_tax"],"price":"0","billingrole":"44"}],"accessrole":"open_date","version_id":"3e530628-4e4e-482a-ba1e-fe153c819ac0","displaytype":"detail","licensetype":"license_note","license_note":"Copyright (c) 2026 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"}]},{"creatorNames":[{"creatorName":"藤江,拓哉"}]},{"creatorNames":[{"creatorName":"高畠,和輝"}]},{"creatorNames":[{"creatorName":"秋山,泰"}]}]},"item_4_creator_6":{"attribute_name":"著者名(英)","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Keisuke Yanagisawa","creatorNameLang":"en"}]},{"creatorNames":[{"creatorName":"Takuya Fujie","creatorNameLang":"en"}]},{"creatorNames":[{"creatorName":"Kazuki Takabatake","creatorNameLang":"en"}]},{"creatorNames":[{"creatorName":"Yutaka Akiyama","creatorNameLang":"en"}]}]},"item_4_source_id_9":{"attribute_name":"書誌レコードID","attribute_value_mlt":[{"subitem_source_identifier":"AA12894105","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":"2435-6492","subitem_source_identifier_type":"ISSN"}]},"item_4_description_7":{"attribute_name":"論文抄録","attribute_value_mlt":[{"subitem_description":"我々は，量子アニーリング技術の活用事例として，創薬の初期段階において膨大な化合物ライブラリから有望な薬剤候補を効率的に選抜する量子・古典ハイブリッドバーチャルスクリーニング法Frasco-VS (fragment pose set selection by combinatorial optimization for virtual screening)を開発した．まず，化合物の部分構造（フラグメント）を複数，フラグメント間の衝突や共有結合を考慮しつつ薬剤標的タンパク質の表面に配置する組合せ最適化問題を設計した．続いて，この問題を疑似量子アニーラSQBM+で解き，得られたフラグメント配置の組み合わせを模倣するような化合物を検索することで薬剤候補化合物を選抜した．薬剤標的タンパク質Aldose reductaseを用いた実データ実験では，従来法AutoDock Vinaとほぼ同等精度を維持しながら，8.3倍の速度で候補化合物を選抜することに成功した．","subitem_description_type":"Other"}]},"item_4_description_8":{"attribute_name":"論文抄録(英)","attribute_value_mlt":[{"subitem_description":"We developed Frasco-VS (fragment pose set selection by combinatorial optimization for virtual screening), a quantum-classical hybrid virtual screening method that efficiently selects promising drug candidates from vast compound libraries in the early stages of drug discovery. First, we designed a combinatorial optimization problem that places multiple molecular fragments on the surface of a target protein while considering inter-fragment collisions and covalent bonds. We then solved this problem using the quasi-quantum annealer SQBM+, and selected drug candidate compounds by retrieving compounds that resemble the combinations of obtained fragment placements. In proof-of-concept experiments using the target protein Aldose reductase, we achieved 8.3-fold speedup in drug candidate selection while maintaining nearly equivalent accuracy to the conventional method AutoDock Vina.","subitem_description_type":"Other"}]},"item_4_biblio_info_10":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicPageEnd":"8","bibliographic_titles":[{"bibliographic_title":"研究報告量子ソフトウェア（QS）"}],"bibliographicPageStart":"1","bibliographicIssueDates":{"bibliographicIssueDate":"2026-03-09","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"5","bibliographicVolumeNumber":"2026-QS-17"}]},"relation_version_is_last":true,"weko_creator_id":"80578"},"created":"2026-02-25T06:43:00.056391+00:00","updated":"2026-02-25T06:43:04.273267+00:00"}