{"product_id":"ieej-btc205os042007","title":"Molecular Drug-likeness Assessment with Graph Nerural Network","description":"\u003cp\u003e\u003cstrong\u003eカテゴリ：\u003c\/strong\u003e部門大会\u003c\/p\u003e\u003cp\u003e\u003cstrong\u003e論文No：\u003c\/strong\u003eOS4-2-7\u003c\/p\u003e\u003cp\u003e\u003cstrong\u003eグループ名：\u003c\/strong\u003e【C】2025年電気学会電子・情報・システム部門大会\u003c\/p\u003e\u003cp\u003e\u003cstrong\u003e発行日：\u003c\/strong\u003e2025\/8\/20\u003c\/p\u003e\u003cp\u003e\u003cstrong\u003eタイトル(英語)：\u003c\/strong\u003eMolecular Drug-likeness Assessment with Graph Nerural Network\u003c\/p\u003e\u003cp\u003e\u003cstrong\u003e著者名：\u003c\/strong\u003eZHANG YUNFEI（富山大学）,ZHANG CHAO（富山大学）\u003c\/p\u003e\u003cp\u003e\u003cstrong\u003e著者名(英語)： \u003c\/strong\u003eYUNFEI ZHANG (University of Toyama),CHAO ZHANG (University of Toyama)\u003c\/p\u003e\u003cp\u003e\u003cstrong\u003eキーワード：\u003c\/strong\u003eDrug-likeness Assessment,Decision boundary,Graph Neural Networks,Computational Drug Discovery\u003c\/p\u003e\u003cp\u003e\u003cstrong\u003e要約(日本語)：\u003c\/strong\u003eDrug-likeness assessment plays a critical role in the screening of potential drug candidates. However, this task remains challenging, as drug-likeness is typically determined through clinical trials, which are both time-consuming and costly. Recently, binary classification models based on deep learning have been proposed. However, drug-likeness prediction performance is sensitive to negative sample construction. Here, we propose a GNN-based classification model that is trained exclusively on known drug molecules. The model distinguishes molecular drug-likeness by learning an embedding space derived from known drug molecules. Our model demonstrates relatively consistent performance across diverse datasets. Moreover, it provides a scoring mechanism to quantify drug-likeness.\u003c\/p\u003e\u003cp\u003e\u003cstrong\u003e本誌掲載ページ：\u003c\/strong\u003e972-975p\u003c\/p\u003e\u003cp\u003e\u003cstrong\u003e原稿種別：\u003c\/strong\u003e英語\u003c\/p\u003e\u003cp\u003e\u003cstrong\u003ePDFファイルサイズ：\u003c\/strong\u003e299Kバイト\u003c\/p\u003e","brand":"IEEJ-PDF","offers":[{"title":"PDFダウンロード（一般価格440円\/会員価格220円） \/ A4 \/ 3","offer_id":47942107365615,"sku":"IEEJ-BTC205OS042007-PDF","price":440.0,"currency_code":"JPY","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0718\/9512\/2159\/files\/IEEJ-PDF_bumontaikai_402195d6-3c34-48ec-be3e-69f919a78647.png?v=1773063292","url":"https:\/\/ieej.bookpark.ne.jp\/products\/ieej-btc205os042007","provider":"電気学会 電子図書館","version":"1.0","type":"link"}