{"created":"2023-06-20T16:33:56.433856+00:00","id":2994,"links":{},"metadata":{"_buckets":{"deposit":"a8eccc13-b1df-4c53-9762-c125d19ab040"},"_deposit":{"created_by":3,"id":"2994","owners":[3],"pid":{"revision_id":0,"type":"depid","value":"2994"},"status":"published"},"_oai":{"id":"oai:kindai.repo.nii.ac.jp:00002994","sets":["14:2667:2701:2705","21:2669:2703:2704"]},"author_link":["3213","3212"],"item_8_alternative_title_3":{"attribute_name":"その他（別言語等）のタイトル","attribute_value_mlt":[{"subitem_alternative_title":"Development of the prediction method of ligand binding affinity in SBDD"}]},"item_8_biblio_info_21":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2008-01-01","bibliographicIssueDateType":"Issued"},"bibliographicPageEnd":"6","bibliographicPageStart":"1","bibliographic_titles":[{"bibliographic_title":"科学研究費補助金研究成果報告書 (2008. )"}]}]},"item_8_description_33":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"フラグメント分子軌道（FMO）法による相互作用エネルギーを用いた薬物活性予測法の開発を行った。水和エネルギーにPCM法用いたFMO/PCM法は、パラメータを用いないab initioな活性（結合自由エネルギー）予測法にもかかわらず、実験値のオーダーの再現性には非常に優れていた。今後、分子運動やエントロピー等を考慮することにより、実用レベルでの予測精度を達成できるものと期待される。","subitem_description_type":"Abstract"}]},"item_8_description_36":{"attribute_name":"内容記述","attribute_value_mlt":[{"subitem_description":"研究種目：基盤研究（C）; 研究期間：2006～2008; 課題番号：18590096; 研究分野：医歯薬学; 科研費の分科・細目：薬学・創薬化学","subitem_description_type":"Other"}]},"item_8_description_37":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"subitem_description":"Research Paper","subitem_description_type":"Other"}]},"item_8_description_41":{"attribute_name":"フォーマット","attribute_value_mlt":[{"subitem_description":"application/pdf","subitem_description_type":"Other"}]},"item_8_publisher_14":{"attribute_name":"出版者 名前","attribute_value_mlt":[{"subitem_publisher":"近畿大学"}]},"item_8_relation_11":{"attribute_name":"著者 外部リンク","attribute_value_mlt":[{"subitem_relation_name":[{"subitem_relation_name_text":"http://rns.nii.ac.jp/nr/1000010362576"}]},{"subitem_relation_name":[{"subitem_relation_name_text":"http://rns.nii.ac.jp/nr/1000030132723"}]}]},"item_8_text_10":{"attribute_name":"著者 役割","attribute_value_mlt":[{"subitem_text_value":"研究代表者"},{"subitem_text_value":"研究分担者"}]},"item_8_text_7":{"attribute_name":"著者(英)","attribute_value_mlt":[{"subitem_text_language":"en","subitem_text_value":"NAKANISHI, ISAO"},{"subitem_text_language":"en","subitem_text_value":"KITAURA, KAZUO"}]},"item_8_text_8":{"attribute_name":"著者 所属","attribute_value_mlt":[{"subitem_text_value":"近畿大学・薬学部・教授"},{"subitem_text_value":"京都大学・大学院薬学研究科・教授"}]},"item_8_version_type_12":{"attribute_name":"版","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_970fb48d4fbd8a85","subitem_version_type":"VoR"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"仲西,  功"},{"creatorName":"ナカニシ, イサオ","creatorNameLang":"ja-Kana"}],"nameIdentifiers":[{},{}]},{"creatorNames":[{"creatorName":"北浦,  和夫"},{"creatorName":"キタウラ, カズオ","creatorNameLang":"ja-Kana"}],"nameIdentifiers":[{}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2016-02-17"}],"displaytype":"detail","filename":"KAKEN_18590096seika.pdf","filesize":[{"value":"492.7 kB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"KAKEN_18590096seika.pdf","url":"https://kindai.repo.nii.ac.jp/record/2994/files/KAKEN_18590096seika.pdf"},"version_id":"ab3d440e-f2e9-4eaa-9864-7f282a0b8e3f"}]},"item_keyword":{"attribute_name":"キーワード","attribute_value_mlt":[{"subitem_subject":"医薬分子設計","subitem_subject_scheme":"Other"}]},"item_language":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"jpn"}]},"item_resource_type":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"resourcetype":"research report","resourceuri":"http://purl.org/coar/resource_type/c_18ws"}]},"item_title":"SBDDにおける薬物候補分子の活性(蛋白質結合親和力)予測法の開発","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"SBDDにおける薬物候補分子の活性(蛋白質結合親和力)予測法の開発"}]},"item_type_id":"8","owner":"3","path":["2704","2705"],"pubdate":{"attribute_name":"公開日","attribute_value":"2010-01-18"},"publish_date":"2010-01-18","publish_status":"0","recid":"2994","relation_version_is_last":true,"title":["SBDDにおける薬物候補分子の活性(蛋白質結合親和力)予測法の開発"],"weko_creator_id":"3","weko_shared_id":-1},"updated":"2023-06-21T01:49:58.253517+00:00"}