Library Enumeration

Recently, combinatorial enumeration methods are applied in the virtual library construction, especially in the early stages of the drug discovery development. In this method, compounds involved in the virtual library are generated and ranked according to various calculated/predicted characteristics such as physicochemical properties, activity, specificity, solubility, etc. Then, scientists select and synthesize/acquire a series of top-ranked compounds for further study.

BOC Sciences has established a simple and validated interface that allows for powerful and fast virtual chemical library design by employing a diversity of library enumeration techniques. With template, scaffold and reaction-based enumeration, synthetically virtual compound libraries can be created in just a few steps.

Figure 1. Template-based combinatorial enumeration of virtual compound libraries for lipids. (Sud, M.; et al. 2012)

Application of Library Enumeration

We have developed well-designed library enumeration methods and they can be used in the following applications:

• Activity prediction
• Highly active compound discovery

Library Enumeration Methodologies

BOC Sciences mainly employs scaffold-, reaction- and template-based enumeration method to construct our virtual libraries.

• Scaffold-based enumeration

We use scaffold-based approach to generate combinatorial libraries via substituent variation, thus producing virtual molecules with the same scaffolds. At BOC Sciences, our approach relies heavily on the processing techniques and methods of scaffold and R-group.

• Reaction-based enumeration

Reaction-based enumeration can deliver chemically feasible products without pre-selecting the reagents used in synthesizing virtual libraries. Our teams have developed reaction-based enumeration method based on our unique reactor tool.

• Template-based enumeration

At BOC Sciences, a matching list of pre-defined templates and chain abbreviations are employed in the template-based enumeration methods instead of using a user-supplied list of core scaffold and R-groups. In addition, we also draw the 2D structures of the enumerated compounds in a detailed and accurate manner.

Our Services

• Data Management

1. We offer extensive data import and export services
2. Once uploaded, the data can be browsed in both a table or form view
3. All data can be filtered carefully using the query function

• Data Analysis

Our data analysis software can perform various structure-based property calculations such as logP, pKa, TPSA, elemental analysis and solubility to analyze the virtual compounds.

BOC Sciences provides professional, rapid and high-quality services of Library Enumeration at competitive prices for global customers. Personalized and customized services of Library 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!