Equation 3 · Comparing the Main Approaches to AI for Science and Medicine
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where h(s) is the hit rate measured directly among compounds actually synthesized and tested at docking-score bin s , and N(s) is the number of untested library members scored into that bin. Applying this to the D4 results produced an estimate of roughly 453,000 ligands across the full 138-million-compound library — a projection under an assumed score-to-hit-rate relationship, not a directly counted total. Confirmed hits included a 180-picomolar, subtype-selective D4 agonist, one of 81 new chemotypes with no prior literature precedent, 30 of which showed submicromolar activity. This is screening logic, not generative logic: nothing here proposes a molecule outside the pre-enumerated library,…
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where h(s) is the hit rate measured directly among compounds actually synthesized and tested at docking-score bin s , and N(s) is the number of untested library members scored into that bin. Applying this to the D4 results produced an estimate of roughly 453,000 ligands across the full 138-million-compound library — a projection under an assumed score-to-hit-rate relationship, not a directly counted total. Confirmed hits included a 180-picomolar, subtype-selective D4 agonist, one of 81 new chemotypes with no prior literature precedent, 30 of which showed submicromolar activity. This is screening logic, not generative logic: nothing here proposes a molecule outside the pre-enumerated library, and the achievement is exhaustive search of a known space rather than invention of a new one.
Sources cited in the article section
- [5] Scaling Deep Learning for Materials Discovery ↗
- [8] Ultra-Large Library Docking for Discovering New Chemotypes ↗
- [6] An Autonomous Laboratory for the Accelerated Synthesis of Novel Materials ↗
- [7] New Analysis Raises Doubts Over Autonomous Lab's Materials Discoveries ↗
These citations give research context. Read each source to check which claims it supports.
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