Score Output Interpretations #70
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Hi, I had some protein-ligand complex predictions, and was trying to analysis it's output. However, I was unfamiliar with the 'aggregate_score'? I wanted some clarification on this, and possibly the other such as 'has_inter_chain_clashes', 'chain_intra_clashes', 'chain_chain_inter_clashes'. Thank you in advanced! |
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HI @sbpkyle aggregate score is defined here: different chain clashes are how many atoms are too close: intra - clashed atoms within same chain, inter - from different chains. has_inter_chain_clashes - self-descriptive. We use it to assign low aggregate score to candidates with inter-chain clashes |
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HI @sbpkyle
aggregate score is defined here:
https://github.com/chaidiscovery/chai-lab/blob/1c9ddb35f1fbbba3f106272ab5a155bfb7010445/chai_lab/ranking/rank.py#L95C1-L99C6
different chain clashes are how many atoms are too close: intra - clashed atoms within same chain, inter - from different chains.
I've simplified this recently to just provide a matrix which includes both inter and intra.
has_inter_chain_clashes - self-descriptive. We use it to assign low aggregate score to candidates with inter-chain clashes