Application of evolutionary computing to conformational analysis

In this paper we report new results concerning use of genetic algorithms in conformational analysis, field of pharmacy related to discovery and design of new drugs. The goal is to find the optimal spatial configuration of a molecule, which corresponds to finding its energy minimum by rotation of torsion angles. A number of experimental results obtained with different evolutionary mechanisms and parameters and further evaluate them on a real-life example of vitamine E is presented.

• Type: Conference
• Year: 2004
• Where: IIS
• Authors: Aleksander Wawer, Franciszek Seredynski, Pascal Bouvry
• Keywords: Conformational Analysis, Genetic Algorithms, IIS 2004, Information Technology, Optimal Spatial Configuration