Virtual Screening uses computer based methods as a tool to discover new ligands on the basis of biological structure. This approach refers to computational screening of large libraries of chemicals for compounds that complement targets of known structure which could be tested experimentally. Virtual screening methods are divided into structure-based screening (protein-ligand docking) and ligand-based (e.g. similarity, pharmacophore searches) screening using active compounds as templates (ligand based virtual screening). Ligand-based screening techniques mainly focus on comparing molecular similarity analyses of compounds with known and unknown moiety, regardless of the methods of the used algorithm. Docking is a computational tool of structure based drug design to predict protein ligand interaction geometries and binding affinities. Vs Geromichalos GD, Virtual Screening Strategies and Application in Drug Designing.
Last date updated on July, 2014