MDL Toxicity Database

In general, commercially compiled databases like VITIC, Leadscope and MDL toxicity databases, which underwent a thoroughly conducted quality check, can be used as a basis to establish new QSARs. The chance of success is even higher if in-house data are used that have been conducted over several years by the same or only a small number of different laboratories applying stringent and standardized test protocols. 

QikPro MDL Metabolite Database, Toxicity Database GastroPlus QMPRchitect, Schrodinger MDL Simulation Plus, Inc. Simulation Plus, Inc. 216 175 229 229 http //www.schrodinger.com/ http //www.mdli.com http //www.simulations-plus.com/ http //www.simulations-plus.com/... 

A number of approaches are available or under development to predict metabolism, including expert systems such as MetabolExpert (Compudrug), Meteor (Lhasa), MetaFore [42] and the databases Metabolite (MDL) and Metabolism (Synopsys) [43]. Ultimately such programs may be linked to computer-aided toxicity prediction based on quantitative structure-toxicity relationships and expert systems for toxicity evaluation such as DEREK (Lhasa) (see also Chapter 8) [44]. 

MDL Information Systems, Inc., a subsidiary of Elsevier Science, Inc., also have a free Internet access to its database of commercially available substances, claimed to contain information on more than 400,000 chemicals (available from www.mdh.com No toxicity or environmental property data are given. Similarly, the ChemBridge Corp. provides a list of over available 450,000 substances to subscribers (www.chembridge.com). Russia s ChemStar Ltd. provides a similar type of database with over 500,000 compounds available (www.chemstar.ru). The list of compounds is downloadable in structure data hie (SDF) format and is being updated regularly. 

Contains toxic effects data (with citations) on over 157 000 chemicals identified by NIOSH and mandated by the Occupational Safety and Health Act of 1970. Acute and chronic effects, selected regulatory information, lARC reviews, TSCA status, GENE-TOX data, and NTP documents cited. Data selectively included, not comprehensive. This database is compiled, maintained, and updated by MDL Information Systems, Inc., under the authority of the US government (CIS, Data-Star, DIALOG, DIMDI, STN CD version contained in CCINFOdisc Core Series C2 from CCOHS and CHEMBANK from Silver Platter). 

CAS = Chemical Abstracts Service CSD = Cambridge Stmctural Database CT = connection table DBMS = database management system MDL = Molecular Design Ltd. RN = registration number, RTECS=Registry of Toxic Effects... 

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