Program Support for Development of Library of Covalent Inhibitors

LBG’s expertise enabled a client to create a library of covalent inhibitors.


A biotech start-up has developed a platform around covalent inhibitors by utilizing a proteomics approach as well as through the development of custom libraries. In order to create a library of covalent inhibitors, they needed to identify building blocks available through suppliers and determine what subset of reagents would give them the most optimal library in terms of diversity and physicochemical properties. None of the chemical libraries available for purchase were directly applicable to their platform. So they asked LBG to provide them with lists of purchasable reagents that could be used to synthesize a library of diverse and drug-like covalent inhibitors.

We were recommended to the client by an industry contact. Our expertise and background convinced them that we would be able to assist in the development of this custom library.


LBG used industry standard tools to address the challenge, and all work was done in close collaboration with the client. We used enumeration tools in the Schrödinger suite of software to enumerate a database of millions of possible compounds that could be synthesized using reactions specified by the client. Chemical informatics tools were then used to determine the most optimal subset of compounds to generate a highly diverse subset of this library. All work was completed during a three-week period in September and October 2021.

Results and Impact:

As a result of our expertise and assistance, the client was able to achieve their objective, and library synthesis is currently underway.