Journal Article

AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning

Genheden, Samuel, Reymond, Jean-Louis, Engkvist, Ola, Bjerrum, Esben, Chadimová, Veronika, Thakkar, Amol

2020

Overview

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. Moreover, the development of the code was guided by a range of software engineering principles such as automatic testing, system design and continuous integration leading to robust software with high maintainability. Finally, the software is well documented to make it suitable for beginners. The software is available at http://www.github.com/MolecularAI/aizynthfinder .

• Publisher: Springer International Publishing,BioMed Central Ltd,Springer Nature B.V,BMC
• Subject: Algorithms / Artificial neural networks / Big Data in Chemistry / CASP / Chemistry / Chemistry and Materials Science / Computational Biology/Bioinformatics / Computer Applications in Chemistry / Computer programs / Documentation and Information in Chemistry / Maintainability / Monte Carlo tree-search / Neural network / Neural networks / Neural stem cells / Open source software / Precursors / Retrosynthesis / Retrosynthesis planning software / Robustness / Searching / Software / Software engineering / Source code / Systems design / Theoretical and Computational Chemistry