The multi‐step retrosynthesis problem can be solved by a search algorithm, such as Monte
Carlo tree search (MCTS). The performance of multistep retrosynthesis, as measured by a …

Molecular retrosynthesis is a significant and complex problem in the field of chemistry,
however, traditional manual synthesis methods not only need well-trained experts but also …

Retrosynthetic planning, which aims to identify synthetic pathways for target molecules from
starting materials, is a fundamental problem in synthetic chemistry. Computer-aided …

In this article we try different algorithms, namely Nested Monte Carlo Search and Greedy
Best First Search, on AstraZeneca's open source retrosynthetic tool: AiZynthFinder. We …

We introduce a framework for benchmarking multi-step retrosynthesis methods, ie route
predictions, called PaRoutes. The framework consists of two sets of 10 000 synthetic routes …

Retrosynthesis is a technique to plan the chemical synthesis of organic molecules, for
example drugs, agro-and fine chemicals. In retrosynthesis, a search tree is built by analysing …

The identification of synthetic routes that end with the desired product is considered an
inherently time-consuming process that is largely dependent on expert knowledge regarding …

We demonstrate molecular similarity to be a surprisingly effective metric for proposing and
ranking one-step retrosynthetic disconnections based on analogy to precedent reactions …

Infusing “chemical wisdom” should improve the data-driven approaches that rely exclusively
on historical synthetic data for automatic retrosynthesis planning. For this purpose, we …

Identifying synthetic routes to molecules of interest has been one of the most challenging
tasks for synthetic chemists. We have witnessed the gradual adoption of computational tools …