Group graph: a molecular graph representation with enhanced performance, efficiency and interpretability.

ABSTRACT: The exploration of chemical space holds promise for developing influential chemical entities. Molecular representations, which reflect features of molecular structure in silico, assist in navigating chemical space appropriately. Unlike atom-level molecular representations, such as SMILES and atom graph, which can sometimes lead to confusing interpretations about chemical substructures, substructure-level molecular representations encode important substructures into molecular features; they not only provide more information for predicting molecular properties and drug‒drug interactions but also help to interpret the correlations between molecular properties and substructures. However, it remains challenging to represent the entire molecular structure both intactly and simply with substructu

SUBMITTER: Cao PY 

PROVIDER: S-EPMC11606038 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature