Development and validation of PAMPA-BBB QSAR model to predict brain penetration potential of novel drug candidates
Published in Frontiers in Pharmacology 14:1291246, 2023
We developed and validated QSAR models for PAMPA-BBB permeability using the largest curated dataset to date, achieving accurate prediction of brain penetration potential for novel small molecules. The approach provides an orthogonal in silico estimate alongside in vivo and cell-based assays, supporting earlier go/no-go decisions in CNS drug discovery.
Links:
- Article (Frontiers): https://www.frontiersin.org/journals/pharmacology/articles/10.3389/fphar.2023.1291246/full
- PubMed: https://pubmed.ncbi.nlm.nih.gov/38108064/
- Free full text (PMC): https://pmc.ncbi.nlm.nih.gov/articles/PMC10722238/
Recommended citation: Kato, R., Zeng, W., Siramshetty, V. B., Williams, J., Kabir, M., Hagen, N., Padilha, E. C., Wang, A. Q., Mathé, E. A., Xu, X., & Shah, P. (2023). "Development and validation of PAMPA-BBB QSAR model to predict brain penetration potential of novel drug candidates." Frontiers in Pharmacology, 14:1291246. https://doi.org/10.3389/fphar.2023.1291246
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