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predicted molecule not matching with CCD #160

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chuantian opened this issue Jan 18, 2025 · 1 comment
Open

predicted molecule not matching with CCD #160

chuantian opened this issue Jan 18, 2025 · 1 comment

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@chuantian
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chuantian commented Jan 18, 2025 •
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I ran a Boltz prediction on ternary structure with a CCD ligand YV6: https://www.rcsb.org/ligand/YV6
However, the output shows the predicted ligand adding an additional pyridine ring to the sulfur (the original reactive molecule), as attached. I searched online and just found a webpage on YV6 with the exact compound as Bolts predicts (adding an additional pyridine): https://cansar.ai/compound/4449071/synopsis/structure

Does anyone have an idea of what's happening here?

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@chuantian
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Is it possible that the backend of Botlz extracts the CCD information from canSAR.ai or some related? @jwohlwend

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