D'Souza Malcolm J, Koyoshi Fumie
Department of Chemistry, Wesley College, 120 N. State Street, Dover, Delaware 19901-3875, USA.
Pharm Rev. 2009 May 8;7(3).
Each Food and Drug Administration (FDA) consumer drug information file contains an inordinate amount of useful chemical, pharmaceutical, and pharmacological data. These files profile approved drugs by chemical structure, solubility, absorption, distribution, metabolism, elimination, toxicity (ADME/Tox), and possible adverse reactions. The ability to utilize this data in the classroom is a new approach to connect theory, technology, and reality. The KnowItAll Informatics System available through Bio-Rad Laboratories, Philadelphia, PA, offers fully integrated software and/or database desktop solutions. It holds a large collection of ADME/Tox predictors and is a chemical informatics platform used to record experimental data. This project had three goals: (1) extract relevant information for 75 drugs from their freely available FDA drug files (limited to orally administrated drugs, pro-drugs, having a chemical structure), (2) build a database so this extracted FDA information is indexed for search and analysis, and when completed, (3) undergraduates involved in such a project should be capable of harvesting useful chemical, pharmaceutical, and pharmacological information; be adept in computational chemistry software tools; and should gain an enhanced vocabulary and new insights into organic chemistry, molecular biology, and physiology.
美国食品药品监督管理局（FDA）的每份消费者药品信息文件都包含大量有用的化学、制药和药理学数据。这些文件按化学结构、溶解度、吸收、分布、代谢、消除、毒性（ADME/Tox）以及可能的不良反应对已批准药物进行剖析。在课堂上利用这些数据的能力是一种将理论、技术和现实联系起来的新方法。通过位于宾夕法尼亚州费城的伯乐生命医学产品公司（Bio-Rad Laboratories）可获得的KnowItAll信息系统提供了完全集成的软件和/或数据库桌面解决方案。它拥有大量的ADME/Tox预测器，是一个用于记录实验数据的化学信息学平台。该项目有三个目标：（1）从FDA免费提供的药品文件中提取75种药物的相关信息（限于口服给药药物、前体药物，且具有化学结构），（2）建立一个数据库，以便对提取的FDA信息进行索引，用于搜索和分析，并且在完成时，（3）参与该项目的本科生应能够获取有用的化学、制药和药理学信息；熟练掌握计算化学软件工具；并应增加词汇量，对有机化学、分子生物学和生理学有新的见解。
