Evolutionary Algorithms in Computer-Aided Molecular Design: A Review of Current Applications and a Look to the Future
David E. Clark · ACS symposium series · 1999
In the last few years, evolutionary algorithms have proved to be very powerful search and optimization procedures in many rational drug design applications. This chapter begins with a brief introduction to the two main classes of evolutionary algorithm in use at present, genetic algorithms and evolutionary programming. Following some comments concerning the implementation of evolutionary algorithms, a number of selected applications of these algorithms will be reviewed. The application areas covered include protein-ligand docking, de novo molecular design, QSAR and combinatorial libraries. After examining some pros and cons of evolutionary algorithms, some future directions for their application will be postulated.