Synthetically accessible de novo design using reaction vectors: Application to PARP1 inhibitors**
Gian Marco Ghiandoni,
Stuart R. Flanagan,
Michael J. Bodkin
et al.
Abstract:<i>De novo</i> 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 <i>de novo</i> design takes a conceptually simpler approach and aims to address synthesisability directly by mimicking synthetic chemistry and driving structura… Show more
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