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.
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.