Parallel Artificial Membrane Permeability is an in vitro surrogate to determine the permeability of drugs across cellular membranes. PAMPA at pH 5 was experimentally determined in a dataset of 5,473 unique compounds by the NIH-NCATS. 50% of the dataset was used to train a classifier (SVM) to predict the permeability of new compounds, and validated on the remaining 50% of the data, rendering an AUC = 0.88. The Peff was converted to logarithmic, log Peff value lower than 2.0 were considered to have low to moderate permeability, and those with a value higher than 2.5 were considered as high-permeability compounds. Compounds with a value between 2.0 and 2.5 were omitted from the dataset. A subset of the data is available at PubChem (AID 1645871)
- EOS model ID:
eos81ew - Slug:
ncats-pampa5
- Input:
Compound - Input Shape:
Single - Task:
Classification - Output:
Probability - Output Type:
Float - Output Shape:
Single - Interpretation: Probability of a compound being poorly permeable (logPeff < 1)
- Publication
- Source Code
- Ersilia contributor: pauline-banye
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