Lig2Cell: AI Improves Translation from Drug Affinity to Biological Activity
dom_beaini · x · 2026-08-26
Addressing the gap between drug affinity and actual biological activity (phenomics), the author analyzed 35M affinity/phenomics comparisons to identify ligand properties that improve this translation, designing an interpretable penalty for each. The resulting Lig2Cell score substantially improved phenomics hit enrichment compared to QED and Lipinski rules, with promising early results.
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