Ontology highlight
ABSTRACT:
SUBMITTER: Genheden S
PROVIDER: S-EPMC7672904 | biostudies-literature | 2020 Nov
REPOSITORIES: biostudies-literature
Journal of cheminformatics 20201117 1
We present the open-source AiZynthFinder software that can be readily used in retrosynthetic planning. The algorithm is based on a Monte Carlo tree search that recursively breaks down a molecule to purchasable precursors. The tree search is guided by an artificial neural network policy that suggests possible precursors by utilizing a library of known reaction templates. The software is fast and can typically find a solution in less than 10 s and perform a complete search in less than 1 min. More ...[more]