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Original Research

Noteworthy comment: Structure-based virtual screening of compound collections can help identify hits that can be optimized to lead and result in potential drug candidate. This method can also be used to probe the molecular function of a macromolecular target and thus helps understand structure-function relationships. Further, docking of a compound to an Xray or NMR structure or homology model can definitively assist the drug discovery process. However, there are numerous problems and limitations associated with docking, one of these problems is to be able to assess or be confident with predicted pose of the potential drug candidate on the surface of the macromolecular target possibly involved in the health and disease state. In the paper by Mantsyzov et al, some strategies are proposed to address this problem, the benchmarking of the approach and the overall results suggest that their approach is valuable. As such, this paper should be of interest to the scientific community working in the field of drug design.

Evaluation of docking results is one of the most important problems for virtual screening and in silico drug design.

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Contact-based ligand-clustering approach for the identification of active compounds in virtual screening

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