![]() ![]() We have a particular focus on the discovery and exploitation of privileged structures. We have synthesised various constrained cyclic peptide libraries (molecular toolkit libraries) and libraries of macrocycles and heterocycles. ![]() We have developed new linkers and auxiliaries to aid combinatorial synthesis and a molecular design platform to achieve these objectives. To overcome this we have developed a series of biologically-relevant descriptors that are used in library design.Īs a consequence, we aim to identify the biologically-relevant structural regions of chemical diversity and design and synthesise arrays of molecules that match this diversity space. With hundreds of available descriptors it is difficult to know which descriptors, if any, are important or essential for describing biological activity.Ĭonsequently such procedures result in the optimisation of libraries in chemical descriptor space, which has little impact on biologically relevant regions of that space. Using these methodologies we design and synthesise arrays of molecules that sample biologically relevant diversity space for primary screening, as well as arrays of molecules specifically targetted for a therapeutic protein of interest.Ĭurrent strategies in library design involve the calculation of hundreds of potential descriptors that define various chemical characteristics, and selecting a diverse set of compounds in this descriptor space. This approach includes a set of unique biological descriptors for library design, a purpose-built virtual screening of virtual library platform and databases comprising large virtual libraries of compounds. We have developed an integrated design platform for library design and structure-based design of molecules that modulate protein-protein interactions. We currently have several lead molecules against numerous protein-protein interaction targets. We have developed molecular design processes that successfully identify small molecular candidates which modulate the function of protein-protein interactions. Many biological processes are carried out, or regulated, through protein-protein interactions.ĭespite their physiological significance, they remain one of the most difficult molecular recognition events to inhibit or mimic. We are actively pursuing small molecules for cytokine and G-protein coupled receptors. The approach is to combine protein structural information with combinatorial chemistry, resulting in the design and synthesis of molecules that mimic protein structure, ultimately leading to the discovery of compounds that mimic protein function. Combinatorial Chemistry and Molecular Design. ![]()
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