Sar, scope and limitations of molecular design approaches

摘要

It was in the midth of the 19th century that for the first time properties of chemically defined compounds were related to their biological activities. One of this observations detected the inversely correlated toxicity of organic compounds to their water solubility. Studies like that led to the later formulation of Quantitative Structure Activity Relationships (QSAR). It is important to mention that at this time the very general idea arose that structure should be somehow related to activity (eq. 1)