In recent years, in silico molecular-based docking techniques can improve the efficiency and different domains of research cost and other hits. Molecular docking has a key role in computer-aided drug design (CADD). Various key principles, tools, procedure, and application of molecular docking has been reported. Numerous paid and free tools are available for molecular docking analyses with a high level of biological data into scoring energy functions. MOE (molecular operating environment) is a drugbased visualization, simulation, docking, QSAR, and modeling software. MOE scientific domains are pharmacy, computational chemistry, biotechnology, and computational biology.