The molecule evoluator

Eric-Wubbo Lameijer, Ad IJzerman, Joost Kok
2005 Proceedings of the 2005 conference on Genetic and evolutionary computation - GECCO '05  
To help chemists design new drugs, we created a tool that uses interactive evolution to design drug molecules, the "Molecule Evoluator". In contrast to most other evolutionary de novo design programs, the molecule representation and the set of mutations enable it to both search the chemical space of all drug like molecules extensively and to fine-tune molecular structures to the problem at hand. Additionally, we use interaction with the user as a fitness function, which is new in evolutionary
more » ... gorithms in drug design. This interactivity allows the Molecule Evoluator to use the domain knowledge of the chemist to estimate the ease of synthesis and the biological activity of the compound. This knowledge can guide the optimization process and thereby improve its results. Chemists of our department using the Molecule Evoluator were able to find six novel and synthesizable druglike core structures, indicating that the Molecule Evoluator can be used as a tool to enhance the chemist's creativity.
doi:10.1145/1068009.1068339 dblp:conf/gecco/LameijerIK05 fatcat:gk2q7g6azzc2vpwbhx3rkdvk2y