Template-based Enumeration

Combinatorial enumeration techniques for virtual libraries of small molecule are increasingly being updated. Although the implementation details differ from technique to technique,

In general, customers specify the attachment point between the core scaffold and the R-group and provide a list of R-groups. Virtual compound libraries are generated using a similar enumeration method based on it. However, the R-groups are placed differently in the enumerated structures, resulting in completely different R-group orientations eventually generated around the core scaffold. As a result, the final enumerated molecules do not always have a consistent two-dimensional structure.

BOC Sciences has developed a template-based enumeration approach to design and synthesize virtual libraries.

Features of Template-based Enumeration

• A matching list of predefined templates and chain abbreviations are applied to enumerate the specified motif abbreviations instead of a user-supplied list of core scaffolds and R-groups
• The 2D structures of molecules using this method are plotted in a specific way

Figure 1. Workflow for the template-based combinatorial enumeration of virtual compound libraries. (Sud, M.; et al. 2019)

Template-based Enumeration Process

The structure data of the generated virtual library is written to the SD file along with other ontology information (e.g. abbreviations, system names, categories, main classes, subclasses, etc.). Our template-based enumeration process is listed as following:

• Identify the templates for specified group abbreviations
• The abbreviations of the groups are analyzed to determine the position of the chains and headgroups. In addition, we analyze the chain abbreviations to retrieve the specified chain length and number of bonds as well as their geometry
• Any wildcards specified for chains and headgroups are also identified and tagged for further combinatorial enumeration
• Select the appropriate template or template set from a list of predefined templates that match the specified motif abbreviation
• Chain abbreviations matching the specified abbreviation will be retrieved from a predefined list of chain abbreviations
• The virtual compound library is generated by enumerating all the selected chains at the appropriate attachment points on the motif templates

BOC Sciences provides professional, rapid and high-quality services of Template-based Enumeration at competitive prices for global customers. Personalized and customized services of Template-based Enumeration can satisfy any innovative scientific study demands. Our clients have direct access to our staff and prompt feedback to their inquiries. If you are interested in our services, please contact us immediately!