Eutectic Prediction Method and Application Based on Three-Dimensional Substructure-Intermolecular Interaction Network

Abstract

This invention discloses a method and application for cocrystal prediction based on a three-dimensional substructure-intermolecular interaction network, including constructing an intermolecular interaction network, constructing a compound-three-dimensional substructure network, constructing a three-dimensional substructure-intermolecular interaction network, and constructing a prediction model based on a weighted network algorithm. The introduction of the three-dimensional substructure allows the prediction model to use the compound's three-dimensional structural information for cocrystal prediction, and the weighted network method enables the prediction model to distinguish between different types of connections within the network. Using this prediction method for cocrystal design and preparation can significantly reduce trial-and-error experiments in cocrystal screening, thereby saving experimental resources and reducing waste of manpower and resources. Applying this prediction method in practice yielded an isoimperatorin-salicylic acid cocrystal, which effectively improved the drug's water solubility. This invention's prediction method can predict cocrystal ligands for drugs or other types of compounds, providing guidance for cocrystal development.

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