Chemical Design Document
Applicability: Synapse (core versions 0315+)

Designing new chemicals possessing a set of desired physical properties is one Synapse's key capabilities. Synapse enables you to design chemicals both graphically and combinatorially. The functions, constraints, groups and constraints needed to design chemicals, as well as the generated candidates, are stored in Chemical Design Documents.

Example Uses
  • Using a Combinatorial Design to assemble multiple occurrences of the groups:
    into molecular structures that satisfy constraints on vapor pressures, heat capacities and thermal conductivities.
  • Using a Graphical Design to examine how different subsituents change the physical properties of morpholine. The graphical design enables you guide the search using your knowledge of what substituents can be readily synthesized.
Document Chapters

A Chemical Design Document contains five chapters. Each of these chapters can be accessed by clicking on its corresponding tab in the document's Tab Pane.

Chapter Description
Summary Chapter manages title, descriptions and other information about the Chemical Design document
Graphical Design Chapter provides capabilities for designing chemicals graphically and quickly visualizing their satisfaction of design constraints
Combinatorial Design Chapter provides capabilities for specifying design groups and design constraints to be used to algorithmically design new chemicals
Chemical Functions Chapter manages the functions used to create design constraints for both graphical and combinatorial designs
References Chapter manages the details of references used through the document
Related Documentation
Topic Description
Getting Started using Synapse documentation showing how to use Synapse to design new chemicals.
Designing Chemicals documentation detailing how to use Synapse to design new chemical products.
Chemicals Chapter the chemicals chapter of knowledge base documents contains numerous sections for entering and displaying data and estimates including the chemical structure section.