Building a chemical library
Generating new molecules
To generate new molecules using genetic algorithms, we have used a package called Data Warrior. Data Warrior was used because it is an open source easy-to-use platform for generating new molecules based on the scaffolds provided. In addition to the creation of compound libraries, Data Warrior can be used to calculate physiochemical properties, create graphs, and visualize data. We used the genetic algorithm functionality of Data Warrior to generate compounds that were similar in structure to the starting 16 scaffolds.