333
11 Computational Toxicology in Drug Discovery: Opportunities and Limitations
Database
Definition
IARC
Monograph
Monograph of International Agency for Research on Cancer (IARC) describes
human carcinogenic risks assessment: http://monographs.iarc.fr/
IRIS
Integrated Risk Information System (IRIS) includes electronic reports on the
compounds available in the environment and their potential to cause effects on
the health: http://cfpub.epa.gov/ncea/iris/index.cfm
ITER
The database of the human health risk values and the cancer classification for
over 680 chemical compounds from the environment: http://www.tera.org/iter/
JECDB
Database of chemical toxicity provided by Ministry of Health, Labour and
Welfare, Japan. It contains reports of toxicological tests of compounds in the
environment: http://dra4.nihs.go.jp/mhlw_data/jsp/SearchPageENG.jsp
LAZAR
The resource allows to predict hepatotoxicity, mutagenicity and carcinogenicity:
http://www.in-silico.de/
MRL
Database provides Minimal Risk Levels for compounds. Supported by US
DHHS/ATSDR: http://www.atsdr.cdc.gov/mrls/index.html
MRTD
The database includes maximum recommended therapeutic doses of 1220
drugs. Developed for US FDA/CDER/OPS/SRS/ICSAS: http://www.fda.
gov/AboutFDA/CentersOffices/OfficeofMedicalProductsandTobacco/CDER/
ucm092199.htm
NPIC
The National Pesticide Information Center at Oregon State University and US
EPA, provides information about pesticides and toxicity of compounds: http://
npic.orst.edu/
NTP
The National Toxicology Program of US NIH/NIEHS gives information about
the compounds that are registered in the U.S. and providing the public interest
in terms of health: http://ntp.niehs.nih.gov/
OpenTox
Web resource provides the ecotoxicity data of chemical compounds. It has
standardized data exchange, allows to calculate descriptors on-line and to apply
of mathematical methods for QSAR modeling: http://www.opentox.org
PAN Pesticide Pesticide Action Network North America includes data on 6500 pesticides,
insecticides and herbicides, water pollution, ecological toxicity and regulatory
status: http://www.pesticideinfo.org/
Pesticide
Database
Database of pesticides. Supported by Toyohashi University of Technology,
Japan: http://chrom.tutms.tut.ac.jp/JINNO/PESDATA/00alphabet.html
PubChem
PubChem provides information on the biological activities of small molecules
including toxicity data: http://pubchem.ncbi.nlm.nih.gov/
RAIS
Risk Assessment Information System provides values of specific toxicity of
chemical compounds: http://rais.ornl.gov/
RITA
Registry of Industrial Toxicology Animal-data. Developed for comparison and
interpretation carcinogenicity studies: http://reni.item.fraunhofer.de/reni/public/
rita/
SIDER
Information on marketed medicines and their recorded adverse drug reactions
(ADRs): http://sideeffects.embl.de/
STITCH
Search Tool for Interactions of Chemicals (STITCH). STITCH contains interactions between 300,000 small molecules and 2.6 million proteins from 1133
organisms: http://stitch.embl.de/
TEXTRATOX Agricultural Institute of the University of Tennessee. The TETRATOX database
is a collection of toxic potency data for more than 2400 industrial organic compounds of which more than 1600 have been published: http://www.vet.utk.edu/
TETRATOX/index.php
Table 11.1 (continued)
11 Computational Toxicology in Drug Discovery: Opportunities and Limitations
Database
Definition
IARC
Monograph
Monograph of International Agency for Research on Cancer (IARC) describes
human carcinogenic risks assessment: http://monographs.iarc.fr/
IRIS
Integrated Risk Information System (IRIS) includes electronic reports on the
compounds available in the environment and their potential to cause effects on
the health: http://cfpub.epa.gov/ncea/iris/index.cfm
ITER
The database of the human health risk values and the cancer classification for
over 680 chemical compounds from the environment: http://www.tera.org/iter/
JECDB
Database of chemical toxicity provided by Ministry of Health, Labour and
Welfare, Japan. It contains reports of toxicological tests of compounds in the
environment: http://dra4.nihs.go.jp/mhlw_data/jsp/SearchPageENG.jsp
LAZAR
The resource allows to predict hepatotoxicity, mutagenicity and carcinogenicity:
http://www.in-silico.de/
MRL
Database provides Minimal Risk Levels for compounds. Supported by US
DHHS/ATSDR: http://www.atsdr.cdc.gov/mrls/index.html
MRTD
The database includes maximum recommended therapeutic doses of 1220
drugs. Developed for US FDA/CDER/OPS/SRS/ICSAS: http://www.fda.
gov/AboutFDA/CentersOffices/OfficeofMedicalProductsandTobacco/CDER/
ucm092199.htm
NPIC
The National Pesticide Information Center at Oregon State University and US
EPA, provides information about pesticides and toxicity of compounds: http://
npic.orst.edu/
NTP
The National Toxicology Program of US NIH/NIEHS gives information about
the compounds that are registered in the U.S. and providing the public interest
in terms of health: http://ntp.niehs.nih.gov/
OpenTox
Web resource provides the ecotoxicity data of chemical compounds. It has
standardized data exchange, allows to calculate descriptors on-line and to apply
of mathematical methods for QSAR modeling: http://www.opentox.org
PAN Pesticide Pesticide Action Network North America includes data on 6500 pesticides,
insecticides and herbicides, water pollution, ecological toxicity and regulatory
status: http://www.pesticideinfo.org/
Pesticide
Database
Database of pesticides. Supported by Toyohashi University of Technology,
Japan: http://chrom.tutms.tut.ac.jp/JINNO/PESDATA/00alphabet.html
PubChem
PubChem provides information on the biological activities of small molecules
including toxicity data: http://pubchem.ncbi.nlm.nih.gov/
RAIS
Risk Assessment Information System provides values of specific toxicity of
chemical compounds: http://rais.ornl.gov/
RITA
Registry of Industrial Toxicology Animal-data. Developed for comparison and
interpretation carcinogenicity studies: http://reni.item.fraunhofer.de/reni/public/
rita/
SIDER
Information on marketed medicines and their recorded adverse drug reactions
(ADRs): http://sideeffects.embl.de/
STITCH
Search Tool for Interactions of Chemicals (STITCH). STITCH contains interactions between 300,000 small molecules and 2.6 million proteins from 1133
organisms: http://stitch.embl.de/
TEXTRATOX Agricultural Institute of the University of Tennessee. The TETRATOX database
is a collection of toxic potency data for more than 2400 industrial organic compounds of which more than 1600 have been published: http://www.vet.utk.edu/
TETRATOX/index.php
Table 11.1 (continued)