Drug literature database

Consider a molecular structure, which is the most important unifying information model in chemistry. Molecular structures appear in knowledgebases that represent catalogs of commercially available chemicals, pharmacology of named drugs, natural sources of bioactive molecules, protein-ligand interactions, measured molecular bioactivities, metabolic pathways, abstracted research literature, databases of synthetic reactions, and so on. 

Ginsberg, G., D. Hattis, B. Sonawane, et al. 2002. Evaluation of child/adult pharmacokinetic differences from a database derived from the therapeutic drug literature. Toxicol. Sci. 66 185-200. 

During the past two decades there have been many reports of liver failure resulting in death or transplantation in patients being treated for ADHD with pemoline. However, a descriptive meta-analysis of the existing scientific literature and drug reporting databases showed that current assumptions of the risk of acute hepatic failure posed by pemoline alone are overestimates. 

MEDLINE database, known as PubMed on the NLM platform, is available free worldwide, and is considered the premier source for searching the clinical medical literature back to 1966. Embase is the other key clinical database, produced by Elsevier and known for its international scope and exceptional coverage of the drug literature. 

Incorporating the Kirtas system with the International Plant Names Index and SNOW-MED allows movement of the historic text into an electronic format, identihcation of current plant names, and identihcation of the symptoms treated with the plants. To complete the mining of historic herbal texts for novel drug leads we use the Natural Products Alert (NAPRALERT ) database to compare the information extracted from the historic herbal text to the reports of plant use in the current literature. The NAPRALERT database provides a summary of plants ethnopharmacological use, biochemical activities, and isolated compounds [27]. By querying each plant (with the current plant name) it is possible to identify any reports in the current literature regarding the plant. As an example, Table 4.1 shows the NAPRALERT output for Cycas rumphii. 

Iowa Drug Information Service. A bibliographical database with access to full text, IDIS [98] provides access to the therapeutic and clinical pharmaceutic English language journal literature from 17 countries. FDA Summary Basis of Approval documents are indexed and available in full text. Updated monthly, the database contains over 450,000 records from 1966 forward with bibliographic citation, keyword indexes, and, for over 60% of citations, the author s abstract. IDIS is commercially available in microfiche, compact disc, and web formats and via DataStar, DIALOG. 

Therapeutic considerations associated with pregnancy and lactation encompass many complex issues that affect both the mother and her child, from planning for pregnancy through lactation. Resources on the use of drugs in pregnancy and lactation include the FDA categorization system, the primary literature, textbooks, and computerized databases (e.g., the Canadian database, http //vmvw.motherisk.org). 

While not convincing from a statishcal perspective, the results in this section are consistent with a trend high-activity molecules published in the past decade of medicinal chemistry literature are more likely to be found in the large, hydrophobic and poor solubility corner of chemical property space. These results are not consistent with, for example, cell-based [41] and median-based [42] partihoning of biologically active compounds however, such analyses were performed in the presence of inactive compounds selected from MDDR[41] or ACD [42], with quite probably unrelated chemotypes. ACD, the Available Chemicals Directory [43], and MDDR, the MDL Drug Data Report [43], are databases commonly used by the pharmaceuhcal industry. 

MDDR is a database derived principally from the patent literature, journals, and meetings. It contains the structures of approximately 130000 compounds of which approximately 1000 are launched drugs. WDI is a Derwent database of approximately 73 000 marketed drugs and development compounds, drawn from journals, scientific meetings, and approved name lists. CMC is a list of about 8400 compounds taken from the Drug Compendium in Pergamon s Comprehensive Medicinal Chemistry [94] and also from the United States Approved Names list. 

Here too, Pearson clustering with complete linkage can be applied to identify compounds with similar ADME profiles. Having identified BioPrint drugs with similar ADME profiles, the BioPrint pharmacokinetics database (which contains literature pharmacokinetic data on over 1000 drugs) is queried and predictions for the test compound are made based on the pharmacokinetic profile of the ADME nearest neighbors. 

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