G²Retro as a two-step graph generative models for retrosynthesis prediction.

ABSTRACT: Retrosynthesis is a procedure where a target molecule is transformed into potential reactants and thus the synthesis routes can be identified. Recently, computational approaches have been developed to accelerate the design of synthesis routes. In this paper,we develop a generative framework G²Retro for one-step retrosynthesis prediction. G²Retro imitates the reversed logic of synthetic reactions. It first predicts the reaction centers in the target molecules (products), identifies the synthons needed to assemble the products, and transforms these synthons into reactants. G²Retro defines a comprehensive set of reaction center types, and learns from the molecular graphs of the products to predict potential reaction centers. To complete synthons into reactants

SUBMITTER: Chen Z 

PROVIDER: S-EPMC10229662 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature