Q: What's the best formula to estimate ligand efficiency (LE) from the combined Score (physics-based Score + RTCNN) in ICM?

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Andrew Orry

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Oct 20, 2025, 7:07:42 PM (6 days ago) Oct 20
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Q: What's the best formula to estimate ligand efficiency (LE) from the combined Score (physics-based Score + RTCNN) in ICM?

A: Use combined score divided by the number of heavy (non-hydrogen) atoms:

s_tab = "myhitlist" 
add column $s_tab $s_tab.Score_Combined / Nof( $s_tab.mol "[!H]" ) name="LE"


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