QSAR database

Hansch, C., Hoekman, D., Leo, A., Weininger, D., Selassie, C.D. C-QSAR Database. Available from the BioByte Corporation, Claremont, CA, 2004, http //WWW. biobyte.com /... 

Also now it is linked to QSAR database of Prof Corwin, which has more than 12,700 QSAR models using Hammett type parameters with their biological activity. 

The validation process enabled the Danish EPA to state that, the (QSAR) models used here are now so reliable that they are able to predict whether a given substance has one or more of the properties selected with an accuracy of approximately 70-85%. In addition to the use described above, the Danish EPA has developed a QSAR database that contains predicted data on more than 166,000 substances (OSPAR Commission, 2000). The Danish EPA used a suite of commercially available and proprietary QSARs for environmental and human health endpoints (see those listed in Table 19.5). The predictions were made off-line and were stored in a database (derived from the CHEM-X software). The database was searchable by Chemical Abstract Service (CAS) number or chemical name. Only discrete organic chemicals can be stored in the database. 

ECOSAE Ecological Structure Activity Relationships (ECOSAE) (http // www.epa.gov/oppt/newchems/tools/21ecosar.htm) predicts the toxicity of industrial chemicals to aquatic organisms such as fish, invertebrates, and algae, and estimates a compound s acute and chronic toxicity. Its QSAR database contains more than 100 models developed for 42 chemical classes [86]. 

The first approach mentioned was chosen in the C-QSAR database [34] using Hansch-type QSAR equations [35], Its advantage is that these models are easy to apply and interpret. However, each model has a limited applicability domain (Figure 12.1) thus only toxicity predictions for compounds belonging to these specific classes are suitable. Unfortunately, no analysis of the predictive power of a test set has been published to date. 

Of the numerous applications of Free-Wilson and Hansch analyses (the BioByte QSAR Database [76] contains about 9400 data sets on biological applications and another 9000 physicochemical relationships, July 2003) [60,66-68], only a few shall be discussed here to illustrate the most important features and problems. 

Hansch C, Hoekman D, Leo A, Weininger D, Selassie CD, C-QSAR database. Available from the BioByte Corporation, 201 West 4th St. Suite 204, Claremont, CA 91711. 

MedChem/BioByte QSAR Database Microsoft Corp. Molecular biology sequence database Molecular graphics programs at the Lawrence Livermore National Laboratory Molecular Model Types and Rendering Techniques Molecular Simulations Inc. 

C. Hansch, D. Hoekman, and A. Leo, Medchem/Biobyte QSAR Database (1996). Available from Biobyte Corp., 201 W. Fourth St., Suite 204, Claremont, CA 91711. World Wide Web address (URL) http //fox.pomona.claremont.edu/chem/qsar-db. 

Syracuse Research BioByte QSAR Database, MedChem Projea log P... 

This server is maintained by the Medicinal Chemistry Project as a service to the chemistry community and by Biobyte Corp. to provide information about its products. It includes MedChem Names Database-over 30000 compounds QSAR Database-6000 data sets physical and biological systems. URL http //medchem.claremont.edu/... 

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