AI screens 69B molecules, finds compounds weakening cancer-cell defenses
bravo_abad · x · 2026-09-01
A study presents AdaptiveFlow, an adaptive AI search method that successfully identified new compounds to weaken cancer cell defenses from a chemical space of 69 billion molecules. Instead of brute-force screening, the method partitions the space, samples representative molecules, and uses machine learning to steer expensive docking calculations toward the most promising regions. Experiments showed that across 10 protein targets, 100,000 adaptively selected calculations outperformed 1 million random ones. The search identified and experimentally validated new inhibitors for FSP1, a protein that helps cells resist ferroptotic cell death, with crystal structures confirming the binding. This suggests AI's highest value in science may be deciding what not to compute, making scientific calculations far more selective.
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