The development of databases is fundamentally important to in silico toxicology. As part of our yearly release, we update Leadscope’s databases to capture either new or existing information in the public domain or data received from our collaborative partners. The process involves careful curation of chemical structures by normalization, registering the structures and resolving any conflicting registry records. The data is associated with these structures, where applicable through definition of source to ToxML mappings to build internal content. After a series of quality checks, the database content is released. There are currently over 200,000 chemical structures and almost 600,000 studies in our databases.
This process is completed for several endpoints, including those listed in the table below. For a particular endpoint, a chemical may have multiple studies conducted and although the overall call presents a resolution of the replicated studies, the individual study calls are preserved to facilitate a transparent analysis of the data. Such databases could be used to support analog searching for either read-across or to facilitate an expert review. Additionally, structures are also converted to a structure activity relationship (SAR) form, allowing these databases to be used for the development of statistical and expert alert models. The table provides our latest database statistics. These statistics are evolving as we capture additional information that becomes available.
a. All Leadscope databases: SAR Genetic Toxicity, SAR Carcinogenicity, Leadscope toxicity databases, Miscellaneous databases (referred to as level I databases) – Drugs Chronic/Subchronic Database, Drugs Genetox Database, Drugs Repro-Developmental Database, Food Safety Acute Toxicity Database, Food Safety Chronic/Subchronic Database, Food Safety Genetox Database, Food Safety Repro-Developmental Database
If you would like any further information please get in touch at candice.johnson@instem.com.