Potent antibiotic design via guided search from antibacterial activity evaluations.

ABSTRACT:

Motivation

The emergence of drug-resistant bacteria makes the discovery of new antibiotics an urgent issue, but finding new molecules with the desired antibacterial activity is an extremely difficult task. To address this challenge, we established a framework, MDAGS (Molecular Design via Attribute-Guided Search), to optimize and generate potent antibiotic molecules.

Results

By designing the antibacterial activity latent space and guiding the optimization of functional compounds based on this space, the model MDAGS can generate novel compounds with desirable antibacterial activity without the need for extensive expensive and time-consuming evaluations. Compared with existing antibiotics, candidate antibacterial compounds generated by MDAGS always possessed significantly bette

SUBMITTER: Chen L 

PROVIDER: S-EPMC9897189 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature