The field of computer aided synthetic design is once again capturing the interest of the chemistry community after years of status quo. SimBioSys’ ARChem is delivering one of the most advanced solutions for synthesis design by by exhaustively enumerating routes from readily available (in-house or purchasable) starting materials to the target molecule of interest. The program performs retrosynthetic analysis using reaction rules deduced from an artificial-intelligence (machine learning) generalization of millions of rules in reaction databases. The success or failure of such a machine learning approach depend, in part, on the quality and comprehensive nature of the reaction databases supplied by the user. Therefore, it is with great excitement that we announce a new partnership between Symyx and SimBioSys under which the ChemInform Reaction Library (CIRX) will be made available for use in ARChem. CIRX is derived from the well respected journal of current reaction data published by FIZ Chemie, Berlin. This database is updated semiannually to keep abreast of the latest developments in organic synthesis, with roughly 60,000 new reactions added every year to a database that already has well over a million reactions. All areas of organic chemistry are abstracted, including heterocyclic,and natural product chemistry, enzymatic processes, and reactions involving new catalysts. The high quality of the CIRX database provides ARChem with a solid basis for the reaction rules, which will be generated from it.
We look forward to integrating Symyx’s database into ARChem, and to the exploration of other areas of common interest.