- 3CL-protease inhibitor (3CL-Pro)
- RNA-dependent RNA polymerase (RdRp) inhibitor
- Helicase inhibitor (Hel)
- Spike protein
- Papain-like protease
- nsp1
- Non-structureal protein 2 (nsp2)
- Non-structureal protein 4 (nsp4)
- Non-structureal protein 6 (nsp6)
- Non-structureal protein 7 (nsp7)
- Non-structureal protein 8 (nsp8)
- Non-structureal protein 9 (nsp9)
- Guanine-N7 methyltransferase (ExoN)
- Uridylate-specific endoribonuclease (NendoU)
- 2'-O-methyltransferase (2'-O-MT)
- Surface glycoprotein (S)
- ORF3a
- E. protein
- M. protein
- ORF6.
- ORF7a.
- ORF8.
- N. protein
- ORF10.
- ACE2 protein (for Human)
✨ 我們現階段已經完成 docking 3CL-protease、RdRp、Helicase 及 Spike protein。
從健保藥物的清單中總共取得 2,832 個不同的藥物 ( 187,489 種商品 )，分成 3CL-Protease、RdRp、Helicase 及 Spike protein 進行 docking 50次，取2倍標準差外的數值結果。
- 3CL-Protease 篩選出 13 種最好的藥物 (176種商品)
- RdRp inhibitor 篩選出 10 種最好的藥物 (588種商品)
- Helicase inhibitor 篩選出 11 種最好的藥物 (47種商品)
- Spike protein 篩選出 5 種最好的藥物 (34種商品)
💊 如果您對台灣的健保藥物有興趣，我們提供完整的清單可以自行下載，申請連結
從 ZINC15 取得 1,615 個不同的藥物，其中有570藥物與台灣健保藥物重複，我們提供 3CL-Protease、RdRp、與 Helicase docking binding affinity 結果。
📣 新增 ZINC compound structure。
- 感謝 @hsiaoyi0504 使用 RDKit 協助產生 compound structure，提供 jupyter notebook view。
- Chang, Y.; Tung, Y.; Lee, K.; Chen, T.; Hsiao, Y.; Chang, H.; Hsieh, T.; Su, C.; Wang, S.; Yu, J.; Shih, S.; Lin, Y.; Lin, Y.; Tu, Y.E.; Hsu, C.; Juan, H.; Tung, C.; Chen, C. Potential Therapeutic Agents for COVID-19 Based on the Analysis of Protease and RNA Polymerase Docking. Preprints 2020, 2020020242
- 台灣衛生福利部中央健康保險署
- 台灣衛生福利部中央健康保險署 健保藥品品項查詢
- Drug Bank
- RCSB Protein Data Bank
- ZINC15
- Structure models of all mature peptides in COVID19 genome by C-I-TASSER
-
Taiwan AI Labs Intelligent Medcial Genomics Team
- AI Labs Founder
- Ethan Tu
- Professor
- Dr. Chien-Yu Chen (Department of Biomechatronics Engineering, National Taiwan University)
- Project Manager
- Dr. Yin-Hung Lin
- Business Development Manager
- Philippe, Yu-Hsiang Lin
- Algorithm Engineer
- Dr. Chester, Yu-Chuan Chang
- Yi-An Tung
- MD. Ko-Han Lee
- Ting-Fu Chen
- Yu-Chun Hsiao
- Hung-Ching Chang
- Tsung-Ting Hsieh
- Shang-Shung Shih
- Yi Hsiao
- System Engineer
- Rey, Chan-Hung Su
- Amber, Su-Shia Wang
- Jerry, Jheng-Ying Yu
- AI Labs Founder
-
Graduate Institute of Data Science, College of Management, Taipei Medical University
- Professor
- Dr. Chun-Wei Tung
- Professor
-
Department of Life Science, National Taiwan University
- Professor
- Dr. Hsueh-Fen Juan and J&H Systems Bio Lab
- Professor
-
Department of Agricultural Chemistry, National Taiwan University
- Professor
- Dr. Chun-Hua Hsu
- Professor
-
Institute of Biotechnology and Pharmaceutical, National Health Research Institute
- Investigator
- Dr. Chiung-Tong Chen
- Dr. Ming-Shir Hung
- Dr. Hsing-Pang Hsieh
- Investigator
-
Institute of Biomedical Sciences, Academia Sinica
- Professor
- Dr. Ming-Jing Hwang
- Professor
- Email: Philippe Lin
這個GitHub存儲庫及其內容，包括所有釋出數據、藥物資料分析結果版權為台灣人工智慧實驗室所有，保留所有權利，僅提供公眾教育與學術研究使用。我們所使用的藥物資訊來自多個公開可用資料庫，這些資料的內容並非一致。台灣人工智慧實驗室特此聲明，對結果不做任何聲明和保證，包括準確性，適用性和適銷性。本研究結果採創用CC授權條款姓名標示─非商業性─相同方式分享 4.0 國際 (CC BY-NC-SA 4.0)