Towards Exploring Large Molecular Space: An Efficient Chemical Genetic Algorithm

ABSTRACT: Generating molecules with desired properties is an important task in chemistry and pharmacy. An efficient method may have a positive impact on finding drugs to treat diseases like COVID-19. Data mining and artificial intelligence may be good ways to find an efficient method. Recently, both the generative models based on deep learning and the work based on genetic algorithms have made some progress in generating molecules and optimizing the molecule's properties. However, existing methods need to be improved in efficiency and performance. To solve these problems, we propose a method named the Chemical Genetic Algorithm for Large Molecular Space (CALM). Specifically, CALM employs a scalable and efficient molecular representation called molecular matrix. Then, we design corresponding crossove

SUBMITTER: Zhu J 

PROVIDER: S-EPMC9797891 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature