Synthetically accessible de novo design using reaction vectors: Application to PARP1 inhibitors.

ABSTRACT: De novo design has been a hotly pursued topic for many years. Most recent developments have involved the use of deep learning methods for generative molecular design. Despite increasing levels of algorithmic sophistication, the design of molecules that are synthetically accessible remains a major challenge. Reaction-based de novo design takes a conceptually simpler approach and aims to address synthesisability directly by mimicking synthetic chemistry and driving structural transformations by known reactions that are applied in a stepwise manner. However, the use of a small number of hand-coded transformations restricts the chemical space that can be accessed and there are few examples in the literature where molecules and their synthetic routes have been designed and executed successfully

SUBMITTER: Ghiandoni GM 

PROVIDER: S-EPMC11475289 | biostudies-literature | 2024 Apr

REPOSITORIES: biostudies-literature