ChemInformatics Model Explorer (CIME): exploratory analysis of chemical model explanations.

ABSTRACT: The introduction of machine learning to small molecule research- an inherently multidisciplinary field in which chemists and data scientists combine their expertise and collaborate - has been vital to making screening processes more efficient. In recent years, numerous models that predict pharmacokinetic properties or bioactivity have been published, and these are used on a daily basis by chemists to make decisions and prioritize ideas. The emerging field of explainable artificial intelligence is opening up new possibilities for understanding the reasoning that underlies a model. In small molecule research, this means relating contributions of substructures of compounds to their predicted properties, which in turn also allows the areas of the compounds that have the greatest influence on t

SUBMITTER: Humer C 

PROVIDER: S-EPMC8981840 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature