Exploring the Selective Potential Inhibitors for Homologous Protein BD1/BD2 with MD and AIDD Methods
Based on conformational characters of FL-411/miltirone and atomic interaction mechanism of BD1/BD2 and inhibitors, the potential inhibitors with a new skeleton and lower binding energy were generated with artificial intelligence drug discovery (AIDD) methods.
Authors
- Yiru Wang (ORCID: https://orcid.org/0000-0002-6390-9620)
- Li Chen (ORCID: https://orcid.org/0000-0001-8492-1963)
- Huiyu Li (ORCID: https://orcid.org/0000-0002-0749-7107)
- Yahui Zhang (ORCID: https://orcid.org/0000-0002-0436-1634)
- Junfeng Wan
- Mengxia Zhao
Institutions
- Shanghai University of Electric Power (CN)
Publication Details
- Journal
- Current Computer - Aided Drug Design
- Published
- 2025-10-01
- DOI
- https://doi.org/10.2174/0115734099386097250922062749
- Primary Topic
- Protein Degradation and Inhibitors
- Type
- article
- Field-Weighted Citation Impact
- 0.00