title: Extracting Relevant Information from FDA Drug Files to Create a Structurally Diverse Drug Database Using KnowItAll®
abstract: 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 ofin silicoADME/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.
authors.affiliation: Department of Chemistry, Wesley College, 120 N. State Street, Dover, Delaware 19901-3875, USA.
authors.forename: Malcolm J
authors.initials: MJ
authors.lastname: D'Souza
authors.affiliation: Department of Chemistry, Wesley College, 120 N. State Street, Dover, Delaware 19901-3875, USA.
authors.forename: Fumie
authors.initials: F
authors.lastname: Koyoshi
keywords: (quantitative) structure activity relationship (Q)SAR; ADME/Tox; FDA consumer drug database©; KnowItAll®; chemical informatics; predictor tools