Decoding the Blood-Brain Barrier: Innovative and Scalable Open-Source Machine Learning Model for Drug Permeability
Due to the significantly expanded dimensions of the training dataset collected from a variety of sources, the regression model we developed exhibits greater robustness compared to previously published models. We also demonstrated for the first time the idea of using a classification label as an additional descriptor for a regression task. Among the most important things is the fact that all our models are publicly available and can be used by scientists for their own research.
Authors
- Maxim V. Fedorov (ORCID: https://orcid.org/0000-0003-3901-3565)
- Екатерина Владимировна Скорб (ORCID: https://orcid.org/0000-0003-0888-1693)
- S. Shityakov
- Ilya S. Steshin (ORCID: https://orcid.org/0000-0002-3330-716X)
- Dmitrii O. Shkil (ORCID: https://orcid.org/0000-0003-3336-4815)
- Anastasiia M Isakova
Institutions
- Moscow Institute of Physics and Technology (RU)
- ITMO University (RU)
- Institute of Physics and Technology (RU)
- Institute for Information Transmission Problems (RU)
Publication Details
- Journal
- Current Neuropharmacology
- Published
- 2026-03-13
- DOI
- https://doi.org/10.2174/011570159x396302251128110053
- Primary Topic
- Barrier Structure and Function Studies
- Type
- article
- Field-Weighted Citation Impact
- 0.00