Kinetic aqueous solubility (μg/mL) was experimentally determined using the same SOP in over 200 NCATS drug discovery projects. A final dataset of 11780 non-redundant molecules and their associated solubility was used to train a SVM classifier. Approximately half of the dataset has poor solubility (< 10 μg/mL), and two-thirds of these low soluble molecules report values of < 1 μg/mL.
- EOS model ID:
eos74bo - Slug:
aqueous-kinetic-solubility
- Input:
Compound - Input Shape:
Single - Task:
Classification - Output:
Probability - Output Type:
Float - Output Shape:
Single - Interpretation: It is a classification model which returns the probability of a compound having poor solublibity (>=0.5: low solubility), and probability of a compound being highly soluble (<0.5: high solubility)
- Publication
- Source Code
- Ersilia contributor: pauline-banye
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