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Binding Affinity prediction

I need to know how to calculate binding affinity manually by using formula. Can anyone help me. I'm confused because the features i have and the formula for predicting affinity is totally different. There is no connection. Can anyone help with this? The features i have is molecule descriptors and post docking analysis.

binding affinity
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written by ashamscsoft • ashamscsoft

Things that would help people understand your situation:

  1. The data you have (features)
  2. What you've tried (the formula)
  3. The challenge you're facing (what you think is the mismatch)

Unless you state everything you did explicitly, people cannot offer pertinent solutions or suggestions.

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written by Ram Ram

1 answer

To make it clear. The protein is ataxin-1 and the drug is tacrine. Tacrine binds with ataxin-1 and the interacting amino acids are TYR,SER,ILE with tacrine. So for this complex i need to predict binding affinity or affinity constant. I need to know how to predict? Can anyone help

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written by ashamscsoft • ashamscsoft

Do not add an answer when you wish to add a clarification to your question. Please edit the question and add the content there. See this: C: How do I ask a question on Biostars? for a step-by-step guide.

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written by Ram Ram

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