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Equation 1 · Part 2 · Comparing the Main Approaches to AI for Science and Medicine

Symbol s

N^hits  ≈  ∑sh(s) N(s)\hat{N}_{\text{hits}} \;\approx\; \sum_{s} h(s)\, N(s)
ss

What this part means

s appears in the bound of this sum. The bound states where the repeated operation starts, ends, or which values it includes.

Its job in the formula

s appears in the bound of this sum. The bound states where the repeated operation starts, ends, or which values it includes.

The passage around this formula

…the authors extrapolate a library-wide estimate rather than test everything directly: N^hits  ≈  ∑sh(s) N(s)\hat{N}_{\text{hits}} \;\approx\; \sum_{s} h(s)\, N(s). 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.…

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