Computer aid molecular design based on meta-heuristics techniques

摘要

One of the challenges in modern chemistry is the problem of designing new molecules with desired properties. The traditional approach to this problem are usually expensive and time-consuming iterative process with the scientist or engineer hypothesizing a compound, synthesizing the material, testing for desired properties, and redesigning the candidate if the desired properties are not met. In the last years, a lot of scientists have reached to the conclusion that the artificial intelligence methods can improve/facilitate the design of new macromolecules with desired properties. One of the challenges in computer aid macromolecular design is to avoid local minima. Our paper present the use of meta-heuristics techniques that can solve this problem. (c) 2007 Wiley Periodicals, Inc.