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自古以來，中醫藥在疾病的治療，一直佔有重要的一席之地。在諸多中醫藥典籍中，例如「神農本草經」、「本草剛目」等，已經成為日後中醫藥的精髓。然而在結合中醫藥新藥開發以及現代的電腦輔助藥物設計上的橋樑方面，則鮮少有學者深入探討。有鑑於中醫藥的發展與產值近年來爆炸性的成長，各國皆開始重視中醫藥以及草藥的開發，於是計算與系統生物學實驗室在2003年開始致力於中醫藥科學化的工作。由於世界上沒有專門的中醫藥資料庫可以提供下載所有成份化合物，進而進行虛擬篩選。因此，經過一番掙扎，我們決定自己來完成這艱鉅的工作，也感謝中國醫藥大學的支持，因此實驗室花了將近七年的時間， 逐一的搜尋文獻中每一樣中醫藥的成份，並且根據文獻中的記載，把每一種中醫藥的化合物，用軟體畫出結構式，建立二維與三維結構資料。所有的化合物都已經經過MM2 (molecular mechanics)分子力場處理，做能量的最小化與幾何構型的優化，最後存成副檔名mol2的格式。
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中醫藥資料庫@Taiwan (Traditional Chinese Medicine Database@Taiwan)提供多樣的查詢，且是目前為止全世界最大可以提供免費下載資料庫內的中草藥化合物，由於資料庫內提供的檔案格式是可以直接進行分子對接(docking)和分子動力模擬(molecular dynamics simulation)的，因此他的獨特性以及完整性也是目前為止，只有本資料庫擁有。目前完成300種中醫藥完整成份的收集。本網站最主要的特點如下
事實上，隨著科學的進步，勢必每一種中醫藥的成份，新的化合物一定會不斷的被發現，因此我們希望使用者也能夠把自己發現的中醫藥以及中草藥新的成份，上傳給我們團隊，並且附上參考文獻，一起促進人類在中醫藥的進步。 我們也希望使用者在下載此中草藥資料庫後，將來在發表論文時，可以引用我們的文章，我們的參考文章如下: PDF; DOI
計算與系統生物學實驗室 2010/6/30
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中醫藥資料庫@Taiwan 的中醫藥種類分類，如下表所示
Table 1. Summary of medicines present in each TCM class. The English translation of each class is taken from WHO publication.
| Main classes | Sub-classes | No.a |
| Exterior-releasing medicinal | Wind-cold-dispersing (16) | 28 |
| Wind-heat dispersing (12) | ||
| Tonifying and replenishing medicinal | Qi-tonifying (15) | 62 |
| Yang-tonifying (23) | ||
| Blood-tonifying (7) | ||
| Yin-tonifying (17) | ||
| Astringent medicinal | Anhidrotic (3) | 17 |
| Lung-intestine astringent medicinal(8) | ||
| Securing essence, reducing urination and checking vaginal discharge (6) | ||
| Wind-dampness dispelling medicinal | Wind-dampness dispelling and cold dispersing (13) | 26 |
| Wind-dampness dispelling and heat clearing (8) | ||
| Wind-dampness dispelling and bone(sinew) strengthening (5) | ||
| Dampness-resolving medicinal | 9 | |
| Interior-warming medicinal | 13 | |
| Worm-expelling medicinal | 9 | |
| Emetic medicinal | 3 | |
| Parasites elimination, dampness reduction and itchiness relief medicinal | 8 | |
| Topical application medicinal | 6 | |
| Liver-pacifying and wind-extinguishing medicinal | Liver-yang calming (7) | 15 |
| Extinguishing wind to arrest convulsions (8) | ||
| Orifice-opening medicinal | 7 | |
| Heat-clearing medicinal | Heat-clearing and fire-purging (13) | 64 |
| Heat-clearing and dampness-drying (10) | ||
| Heat-clearing and detoxicating (30) | ||
| Heat-clearing and blood-cooling (6) | ||
| Deficiency heat clearing medicinal (5) | ||
| Purgative medicinal | Offensive purgative medicinal (4) | 13 |
| Laxative medicinal (2) | ||
| Drastic (purgative) water-expelling (7) | ||
| Dampness-resolving medicinal | Water-draining and swelling-dispersing(11) | 27 |
| Water-draining and strangury-relieving (11) | ||
| Water-draining and anti-icteric (5) | ||
| Qi-regulating medicinal | 22 | |
| Digestant medicinal | 8 | |
| Hemostatic medicinal | Blood-cooling hemostatic medicinal (9) | 36 |
| Stasis-resolving hemostatic medicinal (5) | ||
| Astringent hemostatic medicinal (9) | ||
| Meridian-warming hemostatic medicinal (3) | ||
| Blood-activating and stasis-resolving medicinal | Blood-activating analgesic medicinal (7) | 33 |
| Blood-activating menstruation regulating (11) | ||
| Blood-activating trauma-curing (9) | ||
| Blood-breaking mass-eliminating (6) | ||
| Cough-suppressing and panting-calming medicinal | Cold-phlegm resolving (8) | 34 |
| Heat-phlegm resolving (15) | ||
| Cough-suppressing and panting-calming (11) | ||
| Tranquillizing medicinal | Settling and tranquillizing (3) | 9 |
| Heart-nourishing tranquillizing (6) | ||
| Anti-malaria medicinal | 4 |
aThe number of medicines found in each functional class.