Machine Learning-Guided Prediction of Cocrystals Using Point Cloud-Based Molecular Representation
Soroush Ahmadi,
Mohammad Amin Ghanavati,
Sohrab Rohani
Abstract:The design and synthesis of cocrystals have emerged as promising crystal engineering strategies for enhancing the physicochemical properties of a diverse range of target molecules. A prediction strategy to identify whether a pair of target and auxiliary molecules would form a cocrystal can greatly accelerate the process of cocrystal discovery. In this study, we compiled and performed DFT calculations for 12,776 molecules (6,388 cocrystals). All entries in the database were obtained from experimental attempts r… Show more
Three ML models and their ensemble predict aqueous solubility of small organic molecules using different representations: GCN with molecular graphs, EdgeConv with ESP maps, and XGBoost with tabular features from ESP and Mordred descriptors.
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