Aqueous Kinetic Solubility

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. A subset of the data used is available at PubChem (AID 1645848).

Identifiers

• EOS model ID: eos74bo
• Slug: ncats-solubility

Characteristics

• Input: Compound
• Input Shape: Single
• Task: Classification
• Output: Probability
• Output Type: Float
• Output Shape: Single
• Interpretation: Probability of a compound having poor solublibity (< 10 µg/ml)

References

• Publication
• Source Code
• Ersilia contributor: pauline-banye

Ersilia model URLs

• GitHub
• AWS S3
• DockerHub (AMD64)

Citation

If you use this model, please cite the original authors of the model and the Ersilia Model Hub.

License

This package is licensed under a GPL-3.0 license. The model contained within this package is licensed under a None license.

Notice: Ersilia grants access to these models 'as is' provided by the original authors, please refer to the original code repository and/or publication if you use the model in your research.

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