Program development for synthesis plan design of organic compounds by using artificial intelligence

Abstract

Computer-Assisted Synthesis Planning (CASP) is a computational tool for facilitating organic chemists to design and synthesis organic compounds by calculating the best possible synthesis pathways. Most CASP tools are commercial or closed-source software and thus, they cannot be modified to improve performance or update database. Therefore, it is our aim to develop an open-source CASP tool. Library of reaction rules that was created from the US patent database was taken from literature and was then reclassified to improve its applicability. This modified library was then used for training neural network and 2 important models were obtained for the search engine. Using this search engine together with the Monte Carlo tree search method, our CASP tool can generate synthesis plan for 629 molecules out of 1237 target molecules. The performance of our tool could probably be further improved by including more qualified reactions dataset into the library of reaction rules.