DiSCuS: An Open Platform for (Not Only) Virtual Screening Results Management

DiSCuS,
a “Database System for Compound Selection”,
has been developed. The primary goal of DiSCuS is to aid researchers
in the steps subsequent to generating high-throughput virtual screening
(HTVS) results, such as selection of compounds for further study,
purchase, or synthesis. To do so, DiSCuS provides (1) a storage facility
for ligand–receptor complexes (generated with external programs),
(2) a number of tools for validating these complexes, such as scoring
functions, potential energy contributions, and med-chem features with
ligand similarity estimates, and (3) powerful searching and filtering
options with logical operators. DiSCuS supports multiple receptor
targets for a single ligand, so it can be used either to evaluate
different variants of an active site or for selectivity studies. DiSCuS
documentation, installation instructions, and source code can be found
at http://discus.ibb.waw.pl.