Advanced chemical editor for drawing complex Markush structures
Markush structures are widely used in combinatorial chemistry and patents to define large chemical spaces. The usual chemical editors are not suitable for drawing or even visualizing complex Markush structures with hundreds of R-groups. Markush Editor makes it easier to create and analyze complex Markush structures. In addition to providing intuitive hierarchic representations it offers advanced visualization, enumeration, search and automatic generation of Markush structures from compound libraries - Exclusively and efficiently handling all Markush related works.
The Markush Editor offers unique, hierarchical 'tree-like' visualization of R-group relationships in Markush structures, making navigating through R-groups and understanding a Markush structure much easier. All the nodes of the 'tree' are editable, thus creating and modifying a Markush structure in a safe and quick way is not challenging.
Interactive Markush search
When working with combinatorial library design, doing a freedom to operate (FTO) analysis, or creating your own patent Markush structures, it's essential to know whether your compounds are covered by a Markush structure or not. To achieve this, compound lists can be loaded into the Markush Editor that are continuously searched across your particular structure. The search follows all modifications, so the editor will show real time feedback about the matching of compounds within the Markush structure. An advanced hit and non-hit visualization of compounds makes it straightforward to see the matching elements, and also to find the root of a non-matching bit.
Composing Markush structures
Creating a Markush structure based on a list of compounds is a very common task if you write patents or design combinatorial libraries. Markush Editor can find the optimal scaffold and generate all R-group definitions automatically, using the Markush Composer Wizard. Markush features and main parameters can be easily configured if desired.
Markush enumeration generates a subset of, or the complete chemical space described by the Markush structure. This functionality can be used to create combinatorial libraries or help understand and analyze the chemical space covered by the structures. Markush Editor's enumeration wizard provides a clean interface making full or partial enumeration possible; and allowing you to bias the chemical space based on predefined properties- such as molar mass or logP.