Advantages and disadvantages of quantitative constitutive relationship in new drug design and development

QSAR is quantitative constitutive relationship study, which is one of the earliest rational drug design methods in human beings, and its advantages are: it has the advantages of small amount of calculation and good prediction ability. In the case of unknown receptor structure, the quantitative constitutive relationship method is the most accurate and effective method for drug design, and according to the guidance of the QSAR calculation results pharmaceutical chemists can be more purposeful to the structure of the physiologically active substances to be modified. Prior to the explosion of computer technology in the 1980s, QSAR was the most widely used and virtually the only rational drug design tool.

The disadvantages of QSAR are that it does not give the physical meaning of the regression equations and the drug-receptor mode of action, and that the ambiguity of the physical meaning is one of the most important doubts about the QSAR method. In addition, experimental data and statistical analyses are used extensively in QSAR studies, so the predictive ability of QSAR methods is largely limited by the accuracy of experimental data, and the suspicion of "statistical fraud" is often faced.