建立線上中醫藥虛擬篩選與活性預測系統

陳語謙
中國醫藥大學
近年來，電腦輔助藥物設計已廣泛在各大藥廠中，成為新藥開發的必備步驟，而中醫藥也因為具有特定療效，再加上歐美大藥廠因為經濟不景氣，紛紛開始尋求中醫藥能夠治療的化合物，因此中醫藥的化合物結構分子的虛擬篩選，變成了21世紀的顯學！如果能透過電腦輔助藥物設計結合中醫藥資料庫大量且廣泛虛擬篩選，必可以節省開發新藥所需耗費的時間與金錢。本計畫目的在於: 一、基於我們已經建立全世界最大的中醫藥資料庫，目前資料庫已經完成453種中草藥建檔，超過20000 筆小分子資料，我們將在此一年計劃中持續增加中草藥的建檔至六百種以上的中草藥和30000筆以上的化合物小分子，以維持世界第一的領先地位。二、利用蛋白質-藥物分子對接(docking)軟體建立起線上中草藥物虛擬篩選的系統，提供醫事人員和研究者上傳和疾病相關的蛋白質，我們所建立的系統可以幫助他們篩選出具有潛力的藥物。三、過去七年本實驗室已經累積多年QSAR模型研究結果，利用機器學習、支援向量機機器學習Support vector machines (SVMs)、多重線性迴歸multiple linear regression (MLR)建立起各個疾病相關蛋白質的抑制藥物之活性的模型，生化研究者和醫事人員可以上傳他們研發的新化合物，我們利用線上預測系統來協助他們預測該藥物的活性。
關鍵字：電腦輔助藥物，中醫藥，構效關係，機器學習，支援向量機

Digital Education Teaching Materials Project in Promotion of Traditional Chinese Medicine

Keng-Shiang Huang、Li-Wei Lin
The School of Chinese Medicine for Post-Baccalaureate, I-Shou University
The Chinese herbs, one of the medicines we use. In ancient times, the Chinese herb medicine plays a very important role. As the advancement of science and the development of technology, the concentrated herbal extracts expanded the marketing of Chinese herb medicine. The herbal tradition of China is valued scientifically, as well as being a charming and popular tradition. According to Chinese clinical studies, these Chinese herbs, and others that have been added to the list of useful items over the centuries, can greatly increase the effectiveness of modern drug treatments, reduce their side-effects, and sometimes replace them completely. The two most common methods of applying herb therapies are to make a decoction (a strong tea that must be simmered for about an hour or more) and to make large honey-bound pills. In addition, modern forms that are now more acceptable have been developed for most applications. The two popular forms to replace the standard Chinese preparations are extract powders (or granules) and smooth, easy-to-swallow tablets or capsules. Herbal remedies are considered natural alternatives to certain drugs, but they can also be dangerous when taken during pregnancy. It makes people more convenient to use it. However, people still doesn’t realize the differences and the medication securities between the traditional Chinese herb and the concentrated herbal extracts. In order to make the medication security and the knowledge become much general, this project expected that we can use it to be in touch from schools and communities. Also, we can learn it in our daily life. This project, including two teaching materials: One is digital audio and video teaching materials. The other one is digital teaching software. It can make people understand the Chinese herbs easily.
關鍵字：Chinese herbs, Digital Education Teaching Materials