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ADMET and DMPK
Computational models for predicting aqueous solubility from the molecular structure represent a promising strategy from the perspective of drug design and discovery. Since the first "Solubility Challenge", these initiatives have marked the state-of-art of the modelling algorithms used to predict drug solubility. In this regard, the quality of the input experimental data and its influence on model performance has been frequently discussed. In our previous study, we developed a computationaldoi:10.5599/admet.979 pmid:35300359 pmcid:PMC8920098 fatcat:4akerbrhgncsjossu5u4mr5dne