OpenADMET Examines Molecular Structure and CYP Inhibition in Drug Development
Published in Drugs development & discovery, Tools.
Published October 6, 2026. Source date: October 6, 2026.
OpenADMET has published a research blog analysis by Andrii Kyrylchuk examining whether a simple measure of molecular structure is associated with cytochrome P450 inhibition. These enzymes participate in drug metabolism, making their inhibition relevant to early drug development.
The analysis uses training data from OpenADMET’s ongoing CYP prediction challenge. Its structural measure, Fsp3, is the proportion of carbon atoms that are sp3-hybridized, often used as a proxy for moving away from flat, aromatic structures.
The author reports no clear relationship for CYP2D6, a weak relationship for CYP3A4, and relationships for CYP2C9 and CYP1A2 consistent with their preference for aromatic substrates. The CYP3A4 observation differs from the Merck analysis discussed in the post.
This is an exploratory dataset analysis published as a blog, not a clinical study. Correlations can guide hypotheses and compound testing; they do not establish that increasing Fsp3 will make any particular medicine safer.
Source: OpenADMET: Escape from Flatland, CYP Edition. The post cites DOI 10.5281/zenodo.22803179.