Molecular docking is a computer technology that has the potential for changing drug discovery. This process explains the ligand-receptor interactions that play an important role as a technique for drug discovery. This article explains the role and function of molecular docking as a computational method for determining the three-dimensional structure of complexes. The process involves generating different candidate structures through the exploration of ligand and receptor binding properties, which are then ranked and grouped using a scoring function within molecular docking software. This article explains molecular docking and its potential applications that are used for drug discovery. Different steps involved in molecular docking are also described in this article. The requirement for improvements in the accuracy and efficiency of molecular docking is also highlighted in this article. This article focused on the future impact of molecular docking for drug discovery, which includes the integration of artificial intelligence and machine learning for docking. The impact of molecular docking on drug discovery for the development of novel therapeutics drugs is also covered in this article, which will be used for a wide range of hazardous diseases. The simulations are designed to predict optimized docked conformers based on the total energy of the system. The article provides a comprehensive overview of the various computational aspects of molecular docking, including its approaches and types. Overall, this article described molecular docking as a valuable tool that can significantly accelerate drug discovery and lead to the development of more effective and targeted therapies.
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