The field of structure-based drug style could be a apace growing space during which several successes have occurred in recent years. The explosion of genomic, proteomic, and structural info has provided many new targets and opportunities for future drug lead discovery. This review summarizes the method of structure-based drug style and includes, primarily, the selection of a target, the analysis of a structure of that focus on, the polar inquiries to take into account in selecting a way for drug lead discovery, and analysis of the drug leads. AI and deep learning play a polar role within the analysis and systemization of larger information sets by applied mathematics machine learning strategies. Advanced AI-based subtle machine learning tools have a big impact on the drug discovery method as well as healthful chemistry. during this review, we have a tendency to specialize in the presently accessible strategies and algorithms for structure-based drug style as well as virtual screening and Delaware novo drug style, with a special stress on AI- and deep-learning-based strategies used for drug discovery.