Abstract
This paper provides an insight into the importance and application of computer-aided drug design in today’s drug discovery and development. With the development of medicinal chemistry, molecular biology and proteomics, the synthesis and extraction pathways of many common drugs have been computer-assisted, which helps to optimize the reaction conditions, reduce the generation of waste and hazardous substances, and promote green synthesis and sustainable development. Scientists have conducted in-depth research on the pathogenesis of various diseases, especially in the field of oncology, where significant progress has been made. The intervention of computer technology in drug design and target search has accelerated the process of drug research and development and improved work efficiency. Meanwhile, the current progress of targeted drug research, traditional drug synthesis and target searching methods and computer-assisted target searching and drug design are introduced. Many targeted drugs have been applied in the clinic and shown good therapeutic effects, such as the application of EGFR inhibitors in non-small cell lung cancer patients. Traditional drug synthesis routes are complex, while computer design of targeted drugs can be used to obtain the desired drugs more easily. The article also details the general process and software used for computer-aided drug design, including methods for simulating target finding, protein prediction, and more. Although computer-aided design has made significant progress in the development of targeted anticancer drugs, some challenges remain, such as problems with prediction accuracy, design speed, and multidisciplinary integration. However, the accuracy and efficiency of targeted drug design can be improved by integrating the latest computational models and algorithms. In the future, combining big data and machine learning technologies, computer-aided drug synthesis is expected to become an important tool for drug development, improving therapeutic efficacy and reducing side effects.