Role of Artificial Intelligence in Retrosynthesis Analysis of Natural Products for Drug Design
Muhammad Nasir Iqbal, Mahmoud K Kandeel · Apple Academic Press eBooks · 2024
Natural products are organic molecules synthesized by living organisms. Their production is always in demand in medicine, chemistry, and biology. In drug discovery, natural products are most potent source of therapeutic agents. In the past, extraction and synthesis of bioorganic molecule was a challenge. They were extracted and used, which was costly, time-consuming, and less in yield but with the synthesis of “urea” from inorganic compounds opened a new dimension to synthesize them in lab. In drug discovery and innovation, as well as other chemical processes involving new chemical structure design or identification of optimum synthetic routes, the need for synthetic route identification often arises. Many synthetic techniques were designed to synthesize complex molecule from small molecules; one of them was retrosynthetic approach. According to this approach, complex molecules are broken down into its constituents or synthons by following the principles of organic chemistry. On the other hand, computer science played a huge role in simulating experiments in different fields. In biochemistry, modeling biomolecules, drug development, building QSAR model, etc., started a new era in medicinal and pharmaceutical chemistry. Computer-assisted synthetic design (CASD) is an organic chemistry field that involves the chemical synthesis of specific compounds. Many computational tools were developed on rule-based expert system and models based on reaction templates but with the inherited limitation of dependency on the reaction databases for expert knowledge. Recent developments in this regard propose an improved stratagem using template-free approach based on neural networks. These approaches can overcome the limitations of the 234 expert systems and template-based models and provide faster and comparatively better path of chemical reactions for target molecule synthesis. These models will be beneficial for medicinal chemists, chemists, biochemists, and pharmaceutics to make a strategic plan in synthesizing the novel biologically active compounds.