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computer-aided design of molecular encoding (CADME) is a method that uses computer technology and artificial intelligence algorithm to design the appropriate molecular coding strategy according to the structure, nature and function of the target molecules, so as to realize the efficient identification and quantitative analysis of the target molecules. Molecular coding refers to the process of combining a target molecule with one or more encoded molecules with specific signaling characteristics to form the target molecule-coding molecule complex, thus transforming the information of the target molecule into the signal of encoding molecules, facilitating detection and identification. Molecular coding can be applied to high-throughput cross-platform medical imaging analysis, using nuclear magnetic resonance (NMR) technology to simultaneously detect and quantify a variety of biological macromolecules (such as proteins, nucleic acids, peptides, etc.). This method can improve the sensitivity, specificity and information volume of medical imaging, and can help to reveal the complexity and dynamics of biological systems. The CADME method based on fluorine-19 (19F) core enables simultaneous detection and quantification of various cancer-related proteins (such as p53, EGFR, HER 2, etc.) in cell and animal models. This method utilizes a small molecule probe containing 19F atoms to generate a strong 19 F NMR signal, enabling visualization and quantification of the target protein. The method can also be combined with drugs or radioisotopes to achieve the integration of cancer diagnosis and treatment.

Reference Documentation:

[1]Li, J.; Liu, Y.; Liu, H.; Chen, Y.; Liu, X.; Shangguan, D. Computer-Aided Design of Molecular Encoding: A Review. Analytical Chemistry 2020, 92 (21), 14329-14339.

[2] Li, J.; Liu, Y.; Liu, H.; Chen, Y.; Liu, X.; Shangguan, D. Molecular Encoding: A New Strategy for Multiplexed Bioanalysis. Trends in Analytical Chemistry 2020, 125, 115841.

[3]Li, J.; Liu, H.; Liu, Y.; Chen, Y.; Liu, X.; Shangguan, D. Multiplexed Protein Quantification by 19F NMR Spectroscopy Using Computer-Aided Design of Molecular Encoding. Analytical Chemistry 2019, 91 (18), 11802-11808.