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Discovery process emphasis is on making smaller

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Unformatted text preview: molecules! (for reference, this is more than the atoms in a billion Earths combined) Let computers help you enumerate & invesAgate binding potenAals if target structure is known Dynamic combichem AlternaAve to classic mix and split approach Target molecule selects out ligand from equilibrium mixture à༎ shiWs populaAon Concept: synth all different compounds in one flask simultaneously, screen in situ as they are being formed, and ID most acAve compounds faster Amplifies ac2ve compounds Vancomycin dimers Vancomycin anAbioAc Binds to cell- wall precursor pepAdes Dynamic combichem used to synthesize dimers with linkers of different lengths TripepAde target present to amplify most acAve dimers Bayer PharmaceuAcals 11 years from start to finish ! Combi- chem and HTS, in conjuncAon with early ADME opAmizaAon played important roles IniAal lead ID’d through HTS (1) “tradiAonal” med chem did not yield any compounds beber than 1 uM à༎  Library of bis- aryl urea compounds were created via parallel synthesis Full SAR & found compound 3 Further opAmizaAon led to 4 and 5 Goal: combichem approach to m...
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