Cheminformatic analysis of protein surfaces provides binding site insights and informs identification strategies
This work offers interpretable composition-interaction relationships and practical tool for binding site characterization. To facilitate application, we provide a free, open-source, fast, bindingsite identification tool (AABS), available at https://gitlab.com/Jukic/aabs. We anticipate that these findings and tool will advance binding site prediction and accelerate computationally intensive drug discovery within medicinal chemistry.
Authors
- Urban Bren (ORCID: https://orcid.org/0000-0002-8806-3019)
- Marko Jukič (ORCID: https://orcid.org/0000-0001-6083-5024)
- Jure Pražnikar (ORCID: https://orcid.org/0000-0003-1842-5181)
- Andrej Milisavljević (ORCID: https://orcid.org/0009-0001-3560-2832)
Institutions
- University of Primorska (SI)
- University of Maribor (SI)
- Institute for Environmental Protection and Sensors (SI)
- Institute of Environmental Protection (PL)
Publication Details
- Journal
- Future Medicinal Chemistry
- Published
- 2025-12-02
- DOI
- https://doi.org/10.1080/17568919.2025.2592531
- Primary Topic
- Computational Drug Discovery Methods
- Type
- article
- Field-Weighted Citation Impact
- 0.00