New Paper on ARChem / Route Designer
SimBioSys started its venture into retrosynthetic analysis almost by chance when researchers at Pfizer were looking into CAESA and enquired whether the approach for evaluating synthetic accessibility can be expanded and developed enough to provide full synthetic routes for target molecules. Thus began our journey along a path that has been explored by so many others with limited success so far. SimBioSys with its inherent computer science and computational chemistry expertise, joined forces with Peter Johnson at the University of Leeds - the mind behind CAESA and a well recognized organic chemist - to meet the formidable challenge. Fast forward to 2009, ARChem now offers arguably the most comprehensive solution to the great challenge of computer aided synthesis design.
Given the complexity of chemistry, one cannot but admire and be amazed at the capability of synthetic chemists to build increasingly complex molecules from simple building blocks. ARChem offers the chemists an idea-generating tool that can help them jump-start their synthesis design by proposing a manifold of synthetic routes that sometime utilize less obvious chemistry, and often lead to less frequently used starting materials. This is achieved by ARChem’s exhaustive approach to the retrosynthetic search, and, even more importantly, by its automatic mechanism for creating synthetic rules from rich and thorough databases of chemical reactions. The software’s unique way of handling the reaction rule generation process, which is the crux of this endeavour, has been discussed here and in scientific forums, such as the ACS national meeting. Now, the synthetic chemistry community, and the computational chemistry audience can explore the details of the approach and the algorithms in a new article published in the Journal of Chemical Information and Modelling:
SimBioSys scientific publications page or ACS - JCIM page
We are confident that this paper will not only draw attention to ARChem, but will also encourage further research and discussion about the role of computers in synthesis design in the years to come.