COVID19 Taiwan NHI Drug Data Repository by Taiwan AI Labs Intelligent Medical Genomics Team

COVID19 基因組結構名稱，總共24個蛋白質

• [x] 3CL-protease inhibitor (3CL-Pro)
• [x] RNA-dependent RNA polymerase (RdRp) inhibitor
• [x] Helicase inhibitor (Hel)
• [x] 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)

:sparkles: 我們現階段已經完成 docking 3CL-protease、RdRp、Helicase 及 Spike protein。

健保藥物結果

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)

:pill: 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

FDA 藥物結果

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。

:mega: 新增 ZINC compound structure。

• 感謝 @hsiaoyi0504 使用 RDKit 協助產生 compound structure，提供 jupyter notebook view。

Publication:

• 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

Tools:

• TAIGenomics
• V2L variant2literature

Data sources:

• 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

Contributors:

• 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

• Graduate Institute of Data Science, College of Management, Taipei Medical University

  • Professor
    • Dr. Chun-Wei Tung

• Department of Life Science, National Taiwan University

  • Professor
    • Dr. Hsueh-Fen Juan and J&H Systems Bio Lab

• Department of Agricultural Chemistry, National Taiwan University

  • Professor
    • Dr. Chun-Hua Hsu

• Institute of Biotechnology and Pharmaceutical, National Health Research Institute

  • Investigator
    • Dr. Chiung-Tong Chen
    • Dr. Ming-Shir Hung
    • Dr. Hsing-Pang Hsieh

• Institute of Biomedical Sciences, Academia Sinica

  • Professor
    • Dr. Ming-Jing Hwang

Contace Us:

• Email: Philippe Lin

Terms of Use:

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)