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PXR structure prediction: when induced-fit is everything
I recently scored 4th out of 100 participants in the blind OpenADMET PXR structure prediction challenge. My submission landed within the tier-1 band (the top 10 entries, statistically indistinguishable from each other). This was a blind competition: all participants were given the compound SMILES and the amino acid sequence, and from that had to create and submit 3D structures. These were then scored centrally against the ground truth, without participants ever having access
3 hours ago5 min read
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