New paper: In Silico Toxicology Data Resources to Support Read-Across and (Q)SAR
Prof. Mark Cronin and Dr. Judith Madden published a review of the existing key in silico data resources to support read-across and (Q)SAR. Mark and Judith have a long experience in the application of in silico approaches to predicting the toxicity and fate of chemicals as well as in the development of integrated testing strategies for identifying alternatives to whole-animal toxicity testing. If you want to meet them, they hold a training course "Understanding QSARs and read-across and their applications in regulatory toxicology" in June in London.
A plethora of databases exist online that can assist in in silico chemical or drug safety assessment. However, a systematic review and grouping of databases, based on purpose and information content, consolidated in a single source has been lacking. To resolve this issue, this review provides a comprehensive listing of the key in silico data resources relevant to: chemical identity and properties, drug action, toxicology (including nano-material toxicity), exposure, omics, pathways, Absorption, Distribution, Metabolism and Elimination (ADME) properties, clinical trials, pharmacovigilance, patents-related databases, biological (genes, enzymes, proteins, other macromolecules etc.) databases, protein-protein interactions (PPIs), environmental exposure related, and finally databases relating to animal alternatives in support of 3Rs policies. More than nine hundred databases were identified and reviewed against criteria relating to accessibility, data coverage, interoperability or application programming interface (API), appropriate identifiers, types of in vitro-in vivo -clinical data recorded and suitability for modelling, read-across or similarity searching. This review also specifically addresses the need for solutions for mapping and integration of databases into a common platform for better translatability of preclinical data to clinical data.