Leap: molecular synthesisability scoring with intermediates

arXiv:2403.13005v1 Announce Type: cross
Abstract: Assessing whether a molecule can be synthesised is a primary task in drug discovery. It enables computational chemists to filter for viable compounds or bias molecular generative models. The notion of synthesisability is dynamic as it evolves depending on the availability of key compounds. A common approach in drug discovery involves exploring the chemical space surrounding synthetically-accessible intermediates. This strategy improves the synthesisability of the derived molecules due to the availability of key intermediates. Existing …

abstract arxiv availability bias computational cs.lg discovery drug discovery dynamic filter generative generative models key notion physics.chem-ph q-bio.bm scoring type