MolecularAI/uq4dd
UQ4DD: Uncertainty Quantification for Drug Discovery
This tool helps drug discovery scientists predict molecular properties and drug-target interactions with quantified uncertainty. You input molecular compound data and get predictions of various properties like clearance, binding rates, or solubility, along with estimates of how certain those predictions are. This is for computational chemists, medicinal chemists, and researchers in drug discovery who need reliable predictions for compound selection and optimization.
No commits in the last 6 months.
Use this if you need to predict properties of drug compounds or their interactions with targets and want to understand the reliability (uncertainty) of those predictions.
Not ideal if you are looking for a simple, black-box predictor without needing to understand the confidence of the predictions.
Stars
17
Forks
2
Language
Python
License
Apache-2.0
Last pushed
Aug 04, 2025
Commits (30d)
0
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