Membrane Permeability Database for Nonpeptidic Macrocycles
Author Information
Author(s): Feng Qiushi, De Chavez Danjo, Kihlberg Jan, Poongavanam Vasanthanathan
Primary Institution: Uppsala University
Hypothesis
The study aims to create a comprehensive database of membrane permeability for nonpeptidic macrocycles to facilitate drug discovery.
Conclusion
The database provides valuable insights into the membrane permeability of nonpeptidic and semipeptidic macrocycles, aiding predictions for drug discovery projects.
Supporting Evidence
- The database houses 5638 membrane permeability datapoints for 4216 nonpeptidic macrocycles.
- It includes a new descriptor, the 'amide ratio' (AR), to classify macrocycles.
- The resource is designed to be findable, accessible, interoperable, and reusable (FAIR).
- The database will be updated biannually to include new data.
Takeaway
This study created a big online library that helps scientists find out how well certain drugs can get into cells, which is important for making new medicines.
Methodology
The study involved collecting and curating permeability data from literature, patents, and bioactivity repositories, resulting in a database of 5638 datapoints for 4216 macrocycles.
Limitations
The database does not provide conformations due to high computational costs and uncertainty in conformational sampling.
Digital Object Identifier (DOI)
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