Medicinal chemical information systems

While the following chapters in this book present a comprehensive view of the current capabilities of medicinal chemical information systems, they also provide Insights into the directions of progress of the field as a whole. 

There are more finite limits to certain important classes of hazardous chemicals. Thus, the number of chemicals in current use as drugs in the United States is estimated by the Food and Drug Administration at about 4000. The total number of pesticides in current usage in the United States is about 15(X) (EPA estimate). More than 38,000 compounds are listed in the 1980 computer version of the Registry of Toxic Effects of Chemical Substances (RTECS), which is prepared for the National Institute for Occupational Safety and Health (4). Published annually, this is the most comprehensive listing of toxic chemicals available the computerized version is updated quarterly and is available via the TOXLINE system of the National Library of Medicine and the CIS (Chemical Information System), sponsored jointly by the National Institutes of Health and EPA. 

Encoding the transformations made use of technology provided by Daylight Chemical Information Systems, Inc. (www.daylight.com). While most medicinal chemists are commonly aware of the SMILES (Simplified Molecular Input line Entry System) code created by Daylight, less familiar is their SMIRKS system for encoding transformations of one SMARTS pattern into another SMARTS pattern. Key to the... 

Hansch, C. Leo, A. The 1989 edition of the Pomoma College Medicinal Chemistry Project database of measured octanol-water partition coefficients and pKa s distributed by Daylight Chemical Information Systems, Irvine, California. 

The retrieval and manipulation of medicinal chemical Information Is another area In which computer-based systems have made an Impact and which will become Increasingly Important in future years. 

Spragne PW. Catalyst A compnter aided drug design system specifically designed for medicinal chemists. Recent Advances in Chemical Information, Special Publication 100, Royal Society of Chemistry, 1992. p. 107-11. 

CCRIS. 1998. Chemical Carcinogenesis Research Information System. National Library of Medicine, National Toxicology Information Program, Bethesda, MD. May 11, 1998. 

Integrated Risk Information System (IRIS) (from the US EPA) - containing information on human health effects that may result from exposure to various chemicals in the environment - http // www.epa.gov (see link to IRIS page in this website) and also via the US National Library of Medicine s TOXNET system at http //toxnet.nlm. nih.gov... 

Shortly after this activity was initiated, the National Library of Medicine (NLM) and the Food and Drug Administration (FDA) were given responsibility for providing more specific access to health-related information about drugs and chemicals. It was decided at that time to build a data base from the chemical registry system which would fit the specific requirements of NLM and FDA. A subsidiary project was established with Chemical Abstracts Service as part of the chemical registry contract, which is administered by the National Science Foundation. The data base was built from information available in the files of NLM and FDA and from approximately 40 standard reference sources on drugs and chemicals. 

MedChem - Chemical information and modelling system, hardware supported DEC VAX, available from Pomona College Medicinal Chemistry Project, Seaver Chemistry Laboratory, Claremont, CA 91711, U.S.A. 

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