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Development of Membrane Permeability Coefficient by means of Novel Molecular Dynamics Methods

In recent years, organic compounds with a molecular weight of about 500 to 2000, so-called middle molecules, are expected as one of promising drug discovery modalities. In particular, there are great expectations for its usefulness in the creation of pharmaceuticals based on the control of signal transduction, originating from intracellular protein-protein interactions. However, to accelerate middle molecule drug discovery, it is necessary to understand and overcome problems specific to middle molecules. In particular, the low solubility and low membrane permeability of middle molecules are associated with the characteristics of high-molecular compounds such as antibodies. What kind of approach would be effective? There are various chemotypes such as alkaloids, peptides, and oligonucleic acids, even though they are middle molecules. We thought it important to "collect, synthesize, analyze based on a unified method, organize and integrate the results, share and utilize information" of various chemotype medium molecules. Therefore, we developed multifaceted middle molecule research by a heterogeneous group of researchers with different specialties. In this symposium, we will report on these results.

Challenges facing middle molecule drug discovery and how to overcome them

The 143rd Annual Meeting of the Pharmaceutical Society of Japan (Sapporo)

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[S15-06]Development of Membrane Permeability Coefficient by means of Novel Molecular Dynamics Methods

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