{"id":2008103,"created":"2026-02-27T07:46:50.432436+00:00","metadata":{"_oai":{"id":"oai:ipsj.ixsq.nii.ac.jp:02008103","sets":["1164:5352:1772177578196:1772177778740"]},"path":["1772177778740"],"owner":"80578","recid":"2008103","title":["COFFEE-PRESC：有望なフラグメント配置対に基づく化合物検索を用いたプレスクリーニング手法の開発"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2026-03-05"},"_buckets":{"deposit":"1a0433b6-fe75-4b29-9ef4-c9d5bd139ed9"},"_deposit":{"id":"2008103","pid":{"type":"depid","value":"2008103","revision_id":0},"owners":[80578],"status":"published","created_by":80578},"item_title":"COFFEE-PRESC：有望なフラグメント配置対に基づく化合物検索を用いたプレスクリーニング手法の開発","author_link":[],"item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"COFFEE-PRESC：有望なフラグメント配置対に基づく化合物検索を用いたプレスクリーニング手法の開発","subitem_title_language":"ja"},{"subitem_title":"COFFEE-PRESC: A pre-screening method using compound retrieval by promising fragment pairs","subitem_title_language":"en"}]},"item_type_id":"4","publish_date":"2026-03-05","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情報工学系"},{"subitem_text_value":"東京科学大学情報理工学院情報工学系"},{"subitem_text_value":"東京科学大学情報理工学院情報工学系"},{"subitem_text_value":"東京科学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, Institute of Science Tokyo","subitem_text_language":"en"},{"subitem_text_value":"Department of Computer Science, School of Computing, Institute of Science Tokyo","subitem_text_language":"en"},{"subitem_text_value":"Department of Computer Science, School of Computing, Institute of Science Tokyo","subitem_text_language":"en"},{"subitem_text_value":"Department of Computer Science, School of Computing, Institute of Science Tokyo","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/2008103/files/IPSJ-BIO26084003.pdf","label":"IPSJ-BIO26084003.pdf"},"date":[{"dateType":"Available","dateValue":"2028-03-05"}],"format":"application/pdf","billing":["billing_file"],"filename":"IPSJ-BIO26084003.pdf","filesize":[{"value":"3.4 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":"41"},{"tax":["include_tax"],"price":"0","billingrole":"44"}],"accessrole":"open_date","version_id":"37a1f55c-bcc5-4e0b-a4aa-c2569a3fe95b","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":"清水,正義"}]},{"creatorNames":[{"creatorName":"米山,慧"}]},{"creatorNames":[{"creatorName":"柳澤,渓甫"}]},{"creatorNames":[{"creatorName":"秋山,泰"}]}]},"item_4_creator_6":{"attribute_name":"著者名(英)","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Masayoshi Shimizu","creatorNameLang":"en"}]},{"creatorNames":[{"creatorName":"Satoshi Yoneyama","creatorNameLang":"en"}]},{"creatorNames":[{"creatorName":"Keisuke Yanagisawa","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":"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":"近年，化合物ライブラリに登録されている化合物数は数百億規模に達しており，これら全化合物を評価するには膨大な計算資源が必要となっている．そこで，高速化戦略の一つとして，化合物を小さな部分構造であるフラグメントに分解して，化合物を構成するフラグメントのドッキング結果に基づいて評価するフラグメントベースのバーチャルスクリーニング(FBVS)が存在する．ユニークなフラグメント数は化合物数よりはるかに少ないため，FBVSは化合物ドッキングと比較してドッキング計算の回数を大幅に削減できるが，既存のフラグメントベースのプレスクリーニング手法はフラグメント配置間の相互位置関係を無視しているという問題点が存在する．本研究では，フラグメント間の位置関係を考慮する高速なプレスクリーニング手法COFFEE-PRESC (COmpound Filtering by Fragment pair-based Efficient Evaluation for PRE-SCreening)を提案する．COFFEE-PRESCは，標的タンパク質のポケット部位において各フラグメントの結合に有望な配置を探索して，そのような配置を2か所同時に満たす化合物を評価する．DUD-Eの全102ターゲットを用いた精度実験では，COFFEE-PRESCは既存手法と比較して高い予測精度を示した．また，1000万化合物を用いた速度実験でも，既存手法の約35倍高速だった．以上の結果は，COFFEE-PRESCが高精度かつ高速なプレスクリーニング手法であることを示している．","subitem_description_type":"Other"}]},"item_4_description_8":{"attribute_name":"論文抄録(英)","attribute_value_mlt":[{"subitem_description":"In recent years, the number of compounds registered in compound libraries has increased exponentially, requiring enormous computational resources to evaluate all compounds in ultra-large libraries. As one acceleration strategy, fragment-based virtual screening (FBVS) has been proposed, which decomposes compounds into small substructures called fragments and evaluates compounds based on the docking results of their constituent fragments. Since the number of unique fragments is far smaller than the number of compounds, FBVS can significantly reduce the number of docking calculations compared to compound docking. However, existing fragment-based pre-screening method suffer from the problem of ignoring the relative positional relationships between fragment poses. This study proposes COFFEE-PRESC (COmpound Filtering by Fragment pair-based Efficient Evaluation for PRE-SCreening), a fast pre-screening method that considers the pairwise positional relationships between fragments. COFFEE-PRESC evaluates compounds that simultaneously satisfy two promising binding poses for each fragment within the target protein's pocket region. Accuracy experiments using all 102 targets from DUD-E demonstrated that COFFEE-PRESC achieved higher prediction accuracy compared to an existing method. Furthermore, speed tests using 10 million compounds showed COFFEE-PRESC was approximately 35 times faster than existing method. These results indicate that COFFEE-PRESC is a highly accurate and fast pre-screening method.","subitem_description_type":"Other"}]},"item_4_biblio_info_10":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicPageEnd":"8","bibliographic_titles":[{"bibliographic_title":"研究報告バイオ情報学（BIO）"}],"bibliographicPageStart":"1","bibliographicIssueDates":{"bibliographicIssueDate":"2026-03-05","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"3","bibliographicVolumeNumber":"2026-BIO-84"}]},"relation_version_is_last":true,"weko_creator_id":"80578"},"updated":"2026-02-27T07:46:54.761971+00:00","links":{}}