SimBioSys Inc.


The state of the art in Computer-Aided Synthesis Design (CASD)

ARChem is an expert system aimed at helping chemists design viable synthetic routes to their target molecules by suggesting alternative synthetic strategies, and exposing a wide spectrum of relevant synthetic methods and available building blocks. The system derives its knowledge from large reaction databases and carries out retrosynthetic analysis from the target back to commercially available starting materials.

Creativity, Productivity and Efficiency

Synthesis planning is a creative thought process involving your intuition and knowledge, and complemented by literature searches that serve to refine your ideas and fill gaps. ARChem makes an additional and very significant step beyond traditional reaction mining engines. It uses chemical knowledge derived from literature precedents to generate novel syntheses - those allow you to consider alternative synthetic approaches, as well as methods that may be beyond your area of expertise.

The use of such an idea generator reduces the risk of missing synthetic opportunities, and leads to more efficient routes. The intuitive and easy to use tool also consolidates many reaction queries and structure and substructure searches into a single, route-oriented search that not only exposes relevant published reactions, but also uses their underpinning chemistry to generate novel reactions in a predictive manner.

By saving you literature-search time, and by pointing out alternative routes, ARChem can accelerate your design-synthesis-test cycle, and empowers you to achieve more.

Chemical Perception and Rule Generation

Automatic rule generation allows ARChem to extract chemical knowledge from large reaction databases, whether public, commercial or proprietary.

Fundamental to the ARChem approach are its chemical perception algorithms that capture the molecular structures and perceive rings, aromaticity, symmetry, stereo centers, functional groups and other structural motifs, and assign electronic and other physical properties to the various moieties. The essence of chemical reactions is captured by identifying not only the changes in bonds and atoms, but also the chemical environment that facilitates these changes and by differentiating this environment from other moieties that are mere passengers.

Reaction rules are extracted by clustering together reactions with similar cores, and making careful generalizations based on common patterns such as the electronic properties of leaving groups and the substitutions on aromatic rings. The reactions in the cluster are used as supporting examples for the applications for the respective rules, and they also provide information about functional group tolerance, expected yield and other parameters.

A Powerful Gateway to Known Reactions and New Ideas

ARChem's solution space includes both predicted and published reactions. Every step is supported by literature precedents that offer further insight into reaction conditions, solvents, techniques and other experimental information. An intuitive display offers easy navigation between alternative routes, and links to the source publications and online catalogs of starting materials.

[ARChem Links]