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Abstract
The EUOS/SLAS challenge has its goal to develop reliable algorithms to predict solubility of small molecules experimentally measured aqueous solubility of 100k compounds. In total, hundred teams took part in the challenge to predict low, medium and highly soluble compounds as measured by nephelometry assay. This article describes the winning Top I rank model which was developed using the publicly available Online CHEmical database and Modeling environment (OCHEM) and which is publicly available at https://ochem.eu/article/27. We describe in detail the assumptions and steps used to select methods, descriptors and strategy which contributed to the winning solution.
Supplementary weblinks
Title
OCHEM solubility prediction model
Description
Link to the on-line model developed within the challenge
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