Comparing and contrasting the coverage of publicly available structural alerts for protein binding.

ABSTRACT: The molecular initiating event for many mechanisms of toxicological action comprise the reactive, covalent binding between an exogenous electrophile and an endogenous nucleophile. The target sites for electrophiles are typically peptides, proteins, enzymes or DNA. Of these, the formation of covalent adducts with proteins and DNA are perhaps the most established as they are most closely associated with skin sensitisation and genotoxicity endpoints. As such, being able to identify electrophilic features within a chemical structure provides a starting point to characterise its reactivity profile. There are a number of software tools that have been developed to help identify structural features indicative of electrophilic reactive potential to address various purposes, including: 1) to facilit

SUBMITTER: Nelms MD 

PROVIDER: S-EPMC10494887 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature