Virtual screening and docking on cardiovascular disease

Recent advances in the field of computational drug design and docking approaches has made “Virtual Screening” a major thrust area for bioinformaticians or the one who are aiming at computational drug designing. Virtual screening is defined as the process of reducing a library of enormous number of compounds to a manageable number of the targets of interest. Here in the study, the target is the cardiovascular disease against which the screening was performed. Virtual screening relies in the basic methodology of receptor modeling to library generation, flexible docking and ligand scoring. Virtual screening is a widely accepted method in lead discovery because it is advantageous in the elimination of undesired molecules from the compound libraries and the reduction of cost and time in drug discovery projects. The docking of a huge molecule database against a specific target yield new candidates for further lead development which can meet very heterogeneous demands. Docking can help to correlate the experimentally determined biological activities, ligand poses, and predicted binding affinities by the docking program, to evaluate the scoring functions and to identify a good score of the target protein. The screening of the dataset available from NCI produced 16 lead candidates after docking the compounds with the angiotensin converting enzyme using the DOCK 6.2 software by generating the spheres, calculating the grid and finally performing the docking.