The availability of new drugs on the market is a big challenge for modern pharmaceutical industry. Considering the number of biological targets available for planning the development of new drugs, the virtual High Throughput Screening (vHTS) has highlighted among new strategies to identify new bioactive compoust. vHTS is a large scale docking methodology. The aim of docking is to accurately predict the structure of a ligand within the constraints of a receptor binding site and to correctly estimate the strength of binding. This methodology requires the preparation of ligands and molecular targets.
This scenario has motivated our group to develop vHTS software called Octopus. In contrast to others vHTS platforms, Octopus can perform vHTS on a pool of ligand against a set of molecular molecular targets. On the other hand, we have built a set of molecular target principally for cancer and malaria, which the biological assay can be performed by collaborators.