Development of a CSRML version of the Analog Identification Methodology (AIM) fragments and their evaluation within the Generalised Read-Across (GenRA) approach.

ABSTRACT: The Analog Identification Methodology (AIM) was developed over 20 years ago to identify analogues to support read-across at the US Environmental Protection Agency. However, the current public version of the standalone tool, released in 2012, is no longer usable on Windows operating systems supported by Microsoft. Additionally, the structural logic for analogue selection is based on older, customised Simplified molecular-input-line-entry system (SMILES)-type features that are incompatible with modern cheminformatics tools. Given these limitations, a case study was undertaken to explore a more transparent, extensible method of implementing the AIM fragments using Chemical Subgraphs and Reactions Mark-up Language (CSRML). A CSRML file was developed to codify the original AIM fragments, and th

SUBMITTER: Adams M 

PROVIDER: S-EPMC9888031 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature