{"metadata":{"_oai":{"id":"oai:ipsj.ixsq.nii.ac.jp:00232765","sets":["1164:5352:11553:11554"]},"path":["11554"],"owner":"44499","recid":"232765","title":["分子動力学シミュレーション軌跡データから抽出した位置依存特徴量を活用した環状ペプチドの膜透過性予測"],"pubdate":{"attribute_name":"公開日","attribute_value":"2024-02-29"},"_buckets":{"deposit":"d585c361-14c6-4fb0-9d39-3b4b8f9f7425"},"_deposit":{"id":"232765","pid":{"type":"depid","value":"232765","revision_id":0},"owners":[44499],"status":"published","created_by":44499},"item_title":"分子動力学シミュレーション軌跡データから抽出した位置依存特徴量を活用した環状ペプチドの膜透過性予測","author_link":["630890","630892","630894","630891","630893"],"item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"分子動力学シミュレーション軌跡データから抽出した位置依存特徴量を活用した環状ペプチドの膜透過性予測"}]},"item_type_id":"4","publish_date":"2024-02-29","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／東京工業大学中分子IT創薬研究推進体"},{"subitem_text_value":"東京工業大学情報理工学院情報工学系／東京工業大学中分子IT創薬研究推進体"},{"subitem_text_value":"東京工業大学情報理工学院情報工学系／東京工業大学中分子IT創薬研究推進体"},{"subitem_text_value":"東京工業大学情報理工学院情報工学系／東京工業大学中分子IT創薬研究推進体"}]},"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/232765/files/IPSJ-BIO24077016.pdf","label":"IPSJ-BIO24077016.pdf"},"date":[{"dateType":"Available","dateValue":"2026-03-01"}],"format":"application/pdf","billing":["billing_file"],"filename":"IPSJ-BIO24077016.pdf","filesize":[{"value":"632.1 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":"e98aaf2e-e568-4fd6-b37c-3484896d0e97","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":"能祖, 雄大"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"杉田, 昌岳"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"藤江, 拓哉"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"柳澤, 渓甫"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"秋山, 泰"}],"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":"近年，創薬分野において注目を集めている環状ペプチド医薬品は，設計次第で標的特異性を高めることや細胞内標的を狙うことが可能で，従来の低分子医薬品や抗体医薬品では狙うことが難しかった細胞内のタンパク質間相互作用も阻害できると期待されている．しかし，一般的に環状ペプチドは細胞膜透過性が低く，経口投与や細胞内標的を狙うのに十分な膜透過性を持つ環状ペプチドを設計することは大きな課題となっている．そこで，創薬初期段階において十分な膜透過性を持つ環状ペプチドを選別する手法の開発や環状ペプチドが膜を透過するのに必要な構造的な特徴の解明が求められている．本研究では，脂質二重膜と水層からなる系において，膜中心，水と膜の界面付近，水中の 3 箇所にペプチドを配置して分子動力学シミュレーションを行い，その軌跡データから位置依存特徴量等を計算して，その特徴量を用いて機械学習による膜透過性予測を行った．ペプチドを配置する場所を限定することによって，先行研究より計算量を削減した．結果として，XGBoost を用いて構築した予測モデルで最も精度が良く，実験値と予測値の相関係数が R=0.76 であった．","subitem_description_type":"Other"}]},"item_4_biblio_info_10":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicPageEnd":"8","bibliographic_titles":[{"bibliographic_title":"研究報告バイオ情報学（BIO）"}],"bibliographicPageStart":"1","bibliographicIssueDates":{"bibliographicIssueDate":"2024-02-29","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"16","bibliographicVolumeNumber":"2024-BIO-77"}]},"relation_version_is_last":true,"weko_creator_id":"44499"},"id":232765,"updated":"2025-01-19T10:19:46.313144+00:00","links":{},"created":"2025-01-19T01:33:49.143335+00:00"}