Create and design virtual chemical libraries
Plexus Design uses ChemAxon’s library enumeration technology within a simple, optimized interface to enable powerful and fast design of virtual chemical libraries. Synthetically feasible virtual compound libraries can be created in just a few steps via scaffold and reaction based enumeration. Plexus Design can also be viewed as a component that integrates smoothly into any web-based system.
Expanding the chemical space
Plexus Design combines virtual compound library enumeration and ChemAxon's Markush technology to a web-based research environment. There are two major enumeration methods:
Scaffold-based enumeration generates combinatorial libraries via substituent variation resulting in virtual molecules having the same core structure (i.e., scaffold). It relies on Markush technology and on the scaffold and R-group handling of Marvin JS editor.
Reaction-based enumeration is capable of generating chemically feasible products without pre-selection of reagents - by performing a virtual synthesis. The technology is based on our Reactor tool. Transformations can be picked from a pre-designed set of reactions or added individually.
Analyze and manage data
Plexus Design is seamlessly integrated with Plexus Connect offering extensive import, export and data analysis capabilities. The data upload function handles MRV and SDF formats; while results can be exported to RDF, TXT, SDF, MRV and Microsoft Excel files. Read more about Plexus Design's import and export capabilites.
Once your upload has finished, you can browse through data in table or form view. The table (also called grid view) allows scrolling through all the uploaded data; while form view is to build a more complex layout, usually displaying only one compound and related analytical data. All the available data can be filtered and searched with the query builder. Read more about Table and Form views or search capabilities.
Plexus Design integrates ChemAxon's structure based property calculations (logP, pKa, TPSA, Elemental Analysis, Solubility, etc.) to analyze the virtual compounds of the enumerated combinatorial libraries.