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Computational methods play an integral role through all stages of the drug discovery workflow, accelerating the identification of hit compounds ...
Cresset Discovery Services has provided in silico design expertise and robust cheminformatics capabilities to Liverpool ChiroChem (LCC) in order to deliver lead-like libraries from screening fragments. A wide range of novel fragments with robust coupling chemistries have been generated, enabling LCC to develop the fragments into high quality lead-like libraries with good properties. However, in order to maximize diversity and novelty of the generated library compounds, we were contracted to analyze and select an optimal set of scaffolds and reagents in order to build a virtual library of readily accessible product molecules.
As a proof-of-concept for the development of larger chemical spaces, we utilized the PickR™ technology, which calculates 3D shape and electrostatic properties of both scaffolds and reagents, and then clusters and selects representative examples from each to then build out highly diverse, novel structures into a 3D-seachable initial library of 5 million molecules. This approach retains the advantages of high quality, accessible, drug-like molecules, which have a clear linkage back to the initial fragments. The virtual library may then be utilized in a number of ways, from providing a virtual screening platform to a hit expansion facility and enhancing existing screening decks.