Unveiling molecular moieties through hierarchical Grad-CAM graph explainability
Our approach may represent a valid support to shorten both the screening and the hit discovery process. Detailed knowledge of the molecular substructures that play a role in the binding process can help the computational chemist to gain insights into the structure optimization, as well as in drug repurposing tasks.
Authors
- Roberto Pirrone (ORCID: https://orcid.org/0000-0001-9453-510X)
- Salvatore Contino (ORCID: https://orcid.org/0000-0002-7476-1545)
- Maria Rita Gulotta (ORCID: https://orcid.org/0000-0001-5032-4888)
- Ugo Perricone (ORCID: https://orcid.org/0000-0002-2181-2468)
- Paolo Sortino
Institutions
- Ri.MED (IT)
- University of Palermo (IT)
Publication Details
- Journal
- BMC Bioinformatics
- Published
- 2025-10-23
- DOI
- https://doi.org/10.1186/s12859-025-06208-y
- Citations
- 2
- Primary Topic
- Computational Drug Discovery Methods
- Type
- article
- Field-Weighted Citation Impact
- 3.01