Virtual Screening Advantages Limitations Time and cost reduction of screening process of millions of small molecules, compared to HTS Many VS tools are applicable and successful to specific case studies (based on the training set) and not in general cases. There is no need for physically existing compounds to perform the screening process, unlike HTS. Compounds being identified by HTS are usually more bioactive than compounds identified by VS. Different approaches of VS have been created for lead discovery depending each time on the availability of experimental information (SBVS Ligand-Based VS, Fragment-Based VS,etc.) Weakness in perfect inclusion of receptor structural flexibility and of water in docking computations due to computational-cost and high complexity of its modeling Several successful examples of identifying low nM leads that show the intended biological activity Very potent leads ( i.e. A large number of docking programs and scoring functions Scoring is still challenging in predicting accurately the correct binding pose and ranking of the compounds due to the difficulty in parameterizing the complexity of the ligand-receptor binding interactions and the approximations in calculating desolvation and entropic terms.
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