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

Research output: Contribution to journalReview article

Authors

  • Gopal Pawar
  • Judith C.Madden
  • David Ebbrell
  • James W Firman
  • Mark T.D.Cronin

Colleges, School and Institutes

External organisations

  • Liverpool John Moores University
  • School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England, UK

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 or other 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.

Details

Original languageEnglish
JournalFrontiers in Pharmacology
Volume10
Issue number561
Publication statusPublished - 11 Jun 2019

Keywords

  • databases, in silico, chemicals, drugs, safety assessment