In-silico Screening for Anthrax Toxin Inhibitors

Anthrax Toxin results:

The molecules which scored lower than 1000 kJ/mol were returned as hits and the histograms (right) shows the distribution of these crude hits as a function of the score.

In a post-processing step, refinement of the position and conformation of the molecule in the receptor site is expected to decrease the scores of many of the molecules to below zero.

Scores or free energy binding predictions below zero correspond to molecules which might be bind to and inhibit the protein receptor.

The molecules which are predicted to bind after completing the refinement process will be made available to the US and UK governments.

The 3D histograms show that one of the analysis which we perform is to rank various libraries and sources of molecules in terms of their hit rates.

 

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