Question: Steps to take before doing virtual screening
gravatar for sakurashirleyke
4.8 years ago by
sakurashirleyke30 wrote:

As what i known, before doing virtual screening (Structure-based), it is commonly to do this following:

1) Energy Minimization and

2) Binding Site Prediction

for the final selected model that have chosen after doing homology modelling.  

However, can someone kindly tell what are the reasons for doing energy minimization and binding site prediction for the model? Why is it necessary to take this two steps?? At the same time, can provide me some article the reasons for doing that? If can, can provide me the software that are good in perform energy minimization and binding site prediction.

So far, as i known, energy minimization is to remove steric clash and binding site prediction is helping for restricting the search space of virtual screening studies.  And i don't understand one thing is, why need to perform binding site prediction before virtual screening ? since that docking can let us know the binding site also?

Thank you very much for your kindly reply and helping.  :)

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ADD COMMENTlink modified 4.8 years ago • written 4.8 years ago by sakurashirleyke30
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