Critical assessment of synthetic accessibility scores in computer-assisted synthesis planning.

ABSTRACT: Modern computer-assisted synthesis planning tools provide strong support for this problem. However, they are still limited by computational complexity. This limitation may be overcome by scoring the synthetic accessibility as a pre-retrosynthesis heuristic. A wide range of machine learning scoring approaches is available, however, their applicability and correctness were studied to a limited extent. Moreover, there is a lack of critical assessment of synthetic accessibility scores with common test conditions.In the present work, we assess if synthetic accessibility scores can reliably predict the outcomes of retrosynthesis planning. Using a specially prepared compounds database, we examine the outcomes of the retrosynthetic tool AiZynthFinder. We test whether synthetic accessibility scores

SUBMITTER: Skoraczynski G 

PROVIDER: S-EPMC9840255 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature