Lead-Finder can perform virtual screening of libraries of chemical compounds
to find a potent binder for a given target protein. During virtual screening
each ligand from a library is docked to a target protein, and ligands are
rank-ordered according to their binding potencies.
Special type of scoring function (called VS-score) was implemented in Lead-Finder
to rank ligands according to their activity. This scoring function combines the same energy
contributions as other scoring functions implemented in Lead-Finder (used for pose ranking
during the docking run and binding energy estimation for the docked ligand poses; see Technology section
for details), however energy scaling coefficients were specially adjusted to attain better enrichment
indicators during virtual screening experiments.
Efficiency of Lead-Finder in virtual screening studies was extensively benchmarked
on the set of 34 therapeutically relevant protein targets. As can be seen
from corresponding benchmarking section Lead-Finder was able to achieve impressive enrichments
for almost all protein targets.
To make virtual screening of massive libraries feasible, special settings of the docking
algorithm were designed to comprise the so-called screening regime, which is 2-4 times faster
than the default docking regime. The fast screening mode retains almost the same accuracy of free energy
of binding prediction and docking success rate as the default docking regime
(see Speed of calculations section).
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