QSPR technique

The earliest study of structure-activity relationship (SAR) speculated the relationship between the structure and activity of physiologically active substances, and then inferred the structure of the active site of the target enzyme and designed a new structure of the active substance. With the development of information technology, at present, the quantitative structure-activity relationship (QSAR) with the computer as an auxiliary tool has become the main direction of structure-activity relationship research. The QSAR has also become one of the important methods for rational drug design.