Explainable active learning framework for ligand binding affinity prediction
Active learning (AL) guides the selection of which compounds to evaluate next for protein–ligand binding affinity when assay or simulation budgets are limited.
Authors
- Satya Pratik Srivastava (ORCID: https://orcid.org/0009-0009-1803-1095)
- Antonia S. J. S. Mey (ORCID: https://orcid.org/0000-0001-7512-5252)
- Rohan Gorantla (ORCID: https://orcid.org/0000-0003-4344-0383)
- Claire J.R. Winkelman
- Sharath Krishna Chundru
- Rajeev Kumar Singh
Institutions
- Shiv Nadar University (IN)
- University of Edinburgh (GB)
Publication Details
- Journal
- Digital Discovery
- Published
- 2025-12-23
- DOI
- https://doi.org/10.1039/d5dd00436e
- Primary Topic
- Machine Learning in Materials Science
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- UK Research and Innovation
- Shiv Nadar University