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Uniting Cheminformatics and Chemical Theory To Predict the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules.
James L. McDonagh
Neetika Nath
Luna De Ferrari
Tanja Van Mourik
John B. O. Mitchell
Published in:
J. Chem. Inf. Model. (2014)
Keyphrases
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theoretical framework
chemical compounds
chemical reactions
decision trees
case study
multi agent
theoretical basis