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題 名 | 建立線上中醫藥虛擬篩選與活性預測系統=To Build the Traditional Chinese Medicine Virtual Screening and Ligand Activity Predicting System |
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作 者 | 陳語謙; 李正淳; | 書刊名 | 中醫藥年報 |
卷 期 | 3 2014.12[民103.12] |
頁 次 | 頁(56)1-(56)56 |
分類號 | 413 |
關鍵詞 | 電腦輔助藥物設計; 中醫藥; 對接; 構效關係; 機器學習; 支援向量機; Computer-aided drug design; Traditional Chinese medicine; Docking; Quantitative structure-activity relationship; Machine learning; Support vector machines; |
語 文 | 中文(Chinese) |
中文摘要 | 電腦輔助藥物設計已成為二十一世紀新藥開發的必備步驟並廣泛應用於各大藥廠中。中藥藥材與療效日漸受到國際重視,因此結合中醫藥資料庫與電腦輔助藥物設計進行大量且廣泛之虛擬篩選,可有效率地篩選出合適的中藥小分子供進行製藥研究。本計畫目的在於持續增加『 TCM資料庫 @台灣』資料量以架構全球最完整之中草藥小分子資料庫、擴增蛋白質 -藥物線上嵌合服務供中草藥物虛擬篩選、以及建構中草藥活性之雲端預測系統。截至目前為止, TCM資料庫@台灣已增加近一萬筆小分子資料,包含之中醫藥總數已達六百種。蛋白質 -藥物嵌合功能亦與 TCM資料庫 @台灣結合,提供研究人員篩選出特定蛋白質之適用藥物分子。 iScreen與 iSMART等入口平台皆與 TCM資料庫 @台灣完成連結,提供全球中醫藥研究人員藥物設計之雲端計算工具。本研究計畫提及之服務已正式上線,提供中草藥研究人員一容易操作且功能強大之工具平台。 |
英文摘要 | Computer-aided drug design (CADD) is a critical preliminary step in drug discovery and is currently widely used by the pharmaceutical industry. The well-documented but largely untapped realm of traditional Chinese medicine is slowly gaining recognition and interest in a pharmaceutical field previously dominated by western medicine. Combining high-throughput screening of computer-aided drug design (CADD) with traditional Chinese medicine presents a high-tech integration that can efficiently screen for TCM candidates with pharmaceutical potential. This research aims to provide user-friendly fundamental tools for pharmaceutical analysis of traditional Chinese medicine by (1) continuously updating TCM Database@Taiwan to offer the most comprehensive TCM related small-molecule structure bank, (2) offering protein-ligand docking online services, and (3) constructing a cloud-computing system for predicting the bioactivity of TCM compounds. Within this year, more than 10,000 new compound structures have been updated to the existing database. Currently, the TCM Database@Taiwan houses 2D and 3D structures of small compounds encompassing more than 600 traditional Chinese medicine and herbs, remaining the world’s largest database for TCM compounds. A protein-ligand docking service was added to the existing TCM Database@Taiwan to enable screening for potential drug ligands of a specified protein. The integrated platforms of iScreen and iSMART offer free cloud computing TCM screening and docking services to worldwide TCM researchers. |
本系統中英文摘要資訊取自各篇刊載內容。