請用此 Handle URI 來引用此文件:
http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/78910
完整後設資料紀錄
DC 欄位 | 值 | 語言 |
---|---|---|
dc.contributor.advisor | 曾宇鳳 | |
dc.contributor.author | Ping-Han Hsieh | en |
dc.contributor.author | 謝秉翰 | zh_TW |
dc.date.accessioned | 2021-07-11T15:28:31Z | - |
dc.date.available | 2023-08-21 | |
dc.date.copyright | 2018-08-21 | |
dc.date.issued | 2018 | |
dc.date.submitted | 2018-08-19 | |
dc.identifier.citation | 1. Misuse of Drugs Act 1971. https://www.legislation.gov.uk/ukpga/1971/38/pdfs/ukpga_19710038_en.pdf.
2. Controlled Substances Act. https://www.deadiversion.usdoj.gov/21cfr/21usc/. 3. FindLaw. https://criminal.findlaw.com/criminal-charges/what-is-a-controlled-substance.html. 4. DRUG SCHEDULING. https://www.dea.gov/druginfo/ds.shtml. 5. 全國法規資料庫. http://law.moj.gov.tw/LawClass/LawAll.aspx?PCode=L0030010. 6. 106年度藥物濫用防制指引. 吳秀梅: 衛生福利部食品藥物管理署, 2017. 7. UNODC. https://www.unodc.org/. 8. WORLD DRUG REPORT 2018. https://www.unodc.org/wdr2018/prelaunch/WDR18_Booklet_1_EXSUM.pdf. 9. PubChem. https://pubchem.ncbi.nlm.nih.gov/ (accessed 7/15). 10. ChemSpider. http://www.chemspider.com/ (accessed 7/15). 11. DrugBank. https://www.drugbank.ca/ (accessed 7/15). 12. SureChEMBL. https://www.surechembl.org/search/ (accessed 7/15). 13. TFDA. https://www.fda.gov.tw/TC/index.aspx (accessed 7/2). 14. 管制藥品分級及品項. TFDA, Ed. TFDA: 2018. 15. Orangebook. DEA, Ed. 2018. 16. DEA. https://www.deadiversion.usdoj.gov/index.html (accessed 7/31). 17. 衛生福利部食品藥物管理署, 全部藥品許可證資料集. 2018. 18. 政府資料開放平臺. https://data.gov.tw (accessed 8/2). 19. Python, 2.7; https://www.python.org/. 20. Flask, http://flask.pocoo.org/. 21. phpMyAdmin, https://www.phpmyadmin.net/. 22. RDKit, https://github.com/rdkit. 23. The RDKit Documentation. http://www.rdkit.org/docs/index.html (accessed 7/5). 24. PHP, https://secure.php.net/. 25. Adrià Cereto-Massagué, M. J. O., Cristina Valls, Miquel Mulero, Santiago Garcia-Vallvé, Gerard Pujadas, Molecular fingerprint similarity search in virtual screening. Methods 2015, 71, 58-63. 26. Downs, J. M. B. a. G. M., Chemical Similarity Searching. ACS 1998, 38, 983-996. | |
dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/78910 | - |
dc.description.abstract | 某些物質由於會讓人體產生傷害,若被濫用會造成社會危害,因此政府制定《管制藥品管理條例》,來管制這些「管制藥品」,為的就是確保這些藥品不被任意使用、製造、買賣。但由於化學物質眾多,並非所有的化合物其性質皆非常熟悉,但若在結構上相似度夠高,其化學性質可能也會有一定程度的相似,因此我們便可以從已知的化學物其性質,用子結構跟相似度來判斷尚未知道的化合物,其是否可能具備毒性。
子結構的判斷跟結構相似度的比對是化學上兩種常被用來判斷化合物相似程度的標準。具有相同結構或相似性較高的化合物其化學性質可能也具有較相近的特徵,因此這兩種判斷方式就成了一門重要的課題。子結構的判斷是將化合物的結構式視為圖學中的頂點與邊,利用相關的圖形演算法進行分析;而結構相似度則是紀錄化合物的每個特徵,再針對所有特徵來綜合判斷彼此間的相似程度有多大。 現今也有很多網站均提供搜尋兩化合物是否具有子結構關聯及彼此的結構相似度。但其搜尋的範圍通常太廣,可能是數以百萬計的化合物、或是當今所有的藥物、甚至是出現在專利文件中的化合物資訊。這導致搜尋人員即便搜尋到了符合特徵的化合物,也無法得知是否其為管制藥品。 因此我們開發並提供了一套搜尋系統,建立一套管制藥品的資料庫,讓使用者可以透過此搜尋系統來輕易找到符合條件的管制藥品。此份搜尋系統只要透過上傳單筆化合物,選擇想判斷的方式和範圍,即可進行搜尋。且操作容易,不但免除了耗費的人工操作,同時搜尋的化合物結果也給予了相關連結,可進一步查詢相關資料。而這套系統未來也將可以提供給政府單位使用,以便用於未來修訂《管制藥品管理條例》時的參考。 | zh_TW |
dc.description.abstract | Certain substances may cause harm to human. If being abused, it will cause social harm. Therefore, the government has enacted the Controlled Substances Regulations to control these 'controlled susbstances' in order to ensure that these substances are not used, manufactured or traded arbitrarily. However, due to the large number of chemical substances, not all substances are familiar in their properties. If the structural similarity is high enough, the chemical properties may be somewhat similar, so we can learn from the properties of known chemicals. Substructures and similarities are used to judge whether an unknown substance is likely to be toxic or not.
In chemistry, there are two diverse chemical search strategies - structure similarity search and substructure search. Both of them are usually used to judge the degree of similarity of two or more compounds. Compounds with the same structure or higher similarity may have similar chemical properties, so these two judgment methods have become an important issue. Substructure search judges by considering the structure formula of the compound as the vertices and edges in the graph theory, using the graphical algorithm for analysis. While structure similarity records features of the compounds, and then comprehensively judge the degree of similarity between each other for all features. There are also many websites offering services for searching whether two compounds have substructure relationships and the structure similarity between echer other. The scope of their search is usually too broad, perhaps millions of compounds, or all drugs, and even compounds that appear in patent documents. This make it impossible for searchers to determine whether they are controlled substances even if they have found a compound that meets the characteristics. We have developed and provided a search system to create a database of controlled substances that allows users to find eligible controlled substances through this search system easily. Users can upload a compound and select the method and range to find out the substructure or judge the similarity. Furthermore, it not only eliminates the laborious manual operation, but also gives the related links of the searched compound for querying relevant information. The system will also be available to government agencies in the future in the future for the reference on the revisions of Controlled Substances Act. | en |
dc.description.provenance | Made available in DSpace on 2021-07-11T15:28:31Z (GMT). No. of bitstreams: 1 ntu-107-R03945027-1.pdf: 1787591 bytes, checksum: aaadce9417412d5e266eaa7b6289704f (MD5) Previous issue date: 2018 | en |
dc.description.tableofcontents | 誌謝 i
中文摘要 ii Abstract iv Contents vi List of Figures vii List of Tables viii Chapter 1 Introduction 1 Chapter 2 Materials 6 2.1 Raw Materials 6 2.2 Pruned Materials 6 2.3 Database 10 2.4 More information about substances 11 Chapter 3 Method 14 3.1 Environment 14 3.2 Frame Structure 15 3.3 Algorithm 15 Chapter 4 Results and Discussion 17 4.1 Substructure search with query compound Pentedrone 17 4.2 Similarity search with query compound Isobutyryl fentanyl 20 4.3 More information about the output controlled substances 23 Chapter 5 Conclusions 25 Reference 26 Appendix 28 | |
dc.language.iso | en | |
dc.title | 管制藥品結構搜尋工具 | zh_TW |
dc.title | A Searching Tool for Comparing the Structure Similarity of Controlled Drugs | en |
dc.type | Thesis | |
dc.date.schoolyear | 106-2 | |
dc.description.degree | 碩士 | |
dc.contributor.oralexamcommittee | 王三源,蔡伊琳 | |
dc.subject.keyword | 化學結構,子結構搜尋,相似度,管制藥物,管制藥品, | zh_TW |
dc.subject.keyword | chemical structure,substructure,similarity,controlled substances,controlled drugs, | en |
dc.relation.page | 46 | |
dc.identifier.doi | 10.6342/NTU201803953 | |
dc.rights.note | 有償授權 | |
dc.date.accepted | 2018-08-19 | |
dc.contributor.author-college | 電機資訊學院 | zh_TW |
dc.contributor.author-dept | 生醫電子與資訊學研究所 | zh_TW |
dc.date.embargo-lift | 2023-08-21 | - |
顯示於系所單位: | 生醫電子與資訊學研究所 |
文件中的檔案:
檔案 | 大小 | 格式 | |
---|---|---|---|
ntu-107-R03945027-1.pdf 目前未授權公開取用 | 1.75 MB | Adobe PDF |
系統中的文件,除了特別指名其著作權條款之外,均受到著作權保護,並且保留所有的權利。