2006 American Chemical Society Award for Computers in Chemical and Pharmaceutical Research

摘要

The understanding and modeling of the relationships between the structure of a molecule and its biological activity are the central themes of medicinal chemistry.Clearly,the biological activity of a compound cannot directly be calculated by first principles from the molecular structure.In this situation,an indirect approach has to be taken to find a relationship between the molecular structure of a compound and its biological activity(Figure 1).First,the structure of a molecule has to be represented by structure descriptors.Then these structure descriptors are used for modeling the biological activity.This second step asks for a set of molecules and their associated biological activities in order to apply inductive learning methods such as statistical or pattern recognition methods or artificial neural networks to establish a relationship between the structure descriptors and the biological activity.