Prediction of Aqueous Solubility from SCRATCH
A new approach for solubility estimation
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Written for researchers in the chemical and pharmaceutical field, who deal with solubility, this book proposes a unique way of predicting aqueous solubility directly from the structure of a compound. The algorithm termed SCRATCH model utilizes predicted melting points and aqueous activity coefficients for the solubility estimation. Both the melting point and aqueous activity coefficient predictions are individually trained on over 1600 organic compounds, making the model very rigorous and robust. The model is cross-validated on about 900 organic compounds for the aqueous solubility prediction....
Written for researchers in the chemical and
pharmaceutical field, who deal with solubility, this
book proposes a unique way of predicting aqueous
solubility directly from the structure of a
compound. The algorithm termed SCRATCH model
utilizes predicted melting points and aqueous
activity coefficients for the solubility
estimation. Both the melting point and aqueous
activity coefficient predictions are individually
trained on over 1600 organic compounds, making the
model very rigorous and robust. The model is cross-
validated on about 900 organic compounds for the
aqueous solubility prediction. In addition, the
three appendices provide a lot of useful information
for the reader.
pharmaceutical field, who deal with solubility, this
book proposes a unique way of predicting aqueous
solubility directly from the structure of a
compound. The algorithm termed SCRATCH model
utilizes predicted melting points and aqueous
activity coefficients for the solubility
estimation. Both the melting point and aqueous
activity coefficient predictions are individually
trained on over 1600 organic compounds, making the
model very rigorous and robust. The model is cross-
validated on about 900 organic compounds for the
aqueous solubility prediction. In addition, the
three appendices provide a lot of useful information
for the reader.
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