how chemplanner works

State of the Art Computer-Aided Synthesis Design (CASD)

ChemPlanner is an expert system that helps 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. ChemPlanner uses chemical knowledge derived from literature precedents to generate novel syntheses, allowing you to consider alternative synthetic approaches, as well as methods that may be beyond your area of expertise.

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

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

Chemical Perception and Rule Generation

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

ChemPlanner uses 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 the changes in bonds and atoms, as well as the chemical environment that facilitates these changes. The tool differentiates this environment from other moieties that are mere passengers.

ChemPlanner extracts reaction rules 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

ChemPlanner’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.

Interested in learning more about how ChemPlanner works? Click here to schedule a free 30 day trial including a comprehensive user training session.