The Autodock Vina plugin covers all functionalities of an entire molecular docking workflow, including preparation, execution and analysis of docking input/output files. In the field of molecular interactions, several extensively used plugins for PyMOL were developed. PyMOL is a widely used molecular graphics program, which has evolved into a platform for several plugins that use its versatile visualization capabilities. Įfficient visual examination and comparison of predicted ligands is an important part of VS studies, contributing crucially to the choice of compounds that will be subsequently biochemically or biologically evaluated. The goal of LBVS is to identify molecules with different basic scaffolds but with similar or better biochemical activity compared to the already known bioactive ligands-a concept referred to as scaffold hopping. LBVS requires at least one known active ligand that binds to the drug target. The central assumption of LBVS is that similar structures have similar biochemical activities. Ligand-based virtual screening (LBVS) is one of the two broad approaches of VS, the other being structure-based virtual screening. The approach helps in reducing the enormous chemical space of large databases to a manageable size that can be subjected to experimental testing. VS is used to search compound libraries to identify structures which are putative binders for a particular drug target. Virtual screening (VS) of large compound libraries has become a standard computational technique in modern drug discovery pipeline.

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