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In Silico Toxicology Data Resources to Support Read-Across and (Q)SAR

Pawar, G, Madden, JC, Ebbrell, DJ, Firman, JW and Cronin, MTD In Silico Toxicology Data Resources to Support Read-Across and (Q)SAR. Frontiers in Pharmacology. ISSN 1663-9812 (Accepted)

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Abstract

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.

Item Type: Article
Uncontrolled Keywords: 1115 Pharmacology and Pharmaceutical Sciences
Divisions: Pharmacy & Biomolecular Sciences
Publisher: Frontiers Media
Date Deposited: 07 May 2019 10:15
Last Modified: 07 May 2019 10:15
DOI or Identification number: 10.3389/fphar.2019.00561
URI: http://researchonline.ljmu.ac.uk/id/eprint/10639

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