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One step beyond is the application of this information to the design of new and powerful inhibitors of disease-related enzymes, such as the HIV protease. In this overview, a few examples demonstrate the high potential of the QM/MM approach for sophisticated pharmaceutical compound design and supporting functions in the analysis of biomolecular structures.Herein, we present the synthesis and anion binding studies of a family of homologous molecular receptors 4-7 based on a DITIPIRAM (8-propyldithieno-[3,2-b2',3'-e]-pyridine-3,5-di-amine) platform dec