Identification of Nontoxic Substructures: A New Strategy to Avoid Potential Toxicity Risk



At the journal club meeting held on November 5, 2018, computer based toxicity topic was discussed. In this presentation a new strategy to avoid potential toxicity risk based on the assumption that some substructures may affect the impact of certain SAs and thus “neutralize” the toxicity of compounds was introduced. In order to identify compounds with potential toxicity problems, particular attention is paid to structural alerts, which are high chemical reactivity molecular fragments. The concept has been introduced in order to reduce the likelihood that future candidate substances as pharmaceuticals will have undesirable toxic effects. A significant proportion of drugs characterized by residual toxicity contain substructural alerts. However, there are still some marketed drugs containing substructural alert, which indicates that substructural alert should be analyzed carefully to avoid their excessive uses