Data-driven computer aided synthesis design

Datasets and their influence on the development of computer assisted synthesis planning tools in the pharmaceutical domain

“…These have been reviewed extensively elsewhere. 1,[9][10][11][12][17][18][19][20][21] With the rise of automation, 4,22,23 de novo design, 24 and more extensive virtual libraries, 25 such a tool has the added requirement that it must be able to pre-lter compounds prior to synthesis, thus reducing experimental failure and accelerating Design, Make, Test, Analyze (DMTA) cycles prevalent in molecular design. 1,4,26,27 Herein, we investigate the role of the template prioritization method and the tree search algorithm derived from the work of Segler and Waller.…”

Efficient Syntheses of Diverse, Medicinally Relevant Targets Planned by Computer and Executed in the Laboratory

“…Teaching the computer to plan chemical syntheses has been one of the outstanding challenges of modern-era organic chemistry. Despite decades of research and many ingenious approaches, [1][2][3][4][5][6][7][8][9][10][11][12] there have been no literature reports of complete synthetic pathways designed by the computer and then successfully executed in the laboratory. 11 The inadequacy of computer programs reflected, among other factors, their limited knowledge base of chemical transformations, their inability to navigate enormous ''trees'' of synthetic possibilities in an intelligent fashion, and the lack of higher-order logic prescribing how individual steps should be put together to produce elegant, or at least viable, pathways.…”

Future De Novo Drug Design

“…It goes without saying that the actual synthesis of computer‐generated compounds does not necessarily have to be performed in‐line by an automated platform. Computer‐assisted synthesis planning supports skilled chemists to creatively and wisely choose the most appropriate synthesis route and reactions 20. Integrated design‐synthesis‐test platforms offer the unique possibility to quickly obtain chemically meaningful hits and tool compounds.…”