SEABED: the Small molEcule Activity scanner web-service based on ensemble docking and genotype docking

SEABED is an application to scan new large libraries of compounds using chemoinformatics and docking strategies. Ligand-based strategy assumes the hypothesis that similar molecules are likely to share functionality. Therefore small molecules sharing structural descriptors with known drugs are likely to share the same activity against the disease-target. Using this principle we will implement a quantitative structure-activity relationship (2D-QSAR) module to enrich libraries for a virtual screening of hits (using a rigid docking approach). The Docking/QSAR hybrid strategy will be a powerful tool to move from a large list of molecules (millions) to a short sub-set of lead compounds.