As a membrane separating circulating blood and brain extracellular fluid, the blood-brain barrier (BBB) is the protection layer that blocks most foreign drugs. Thus the ability of a drug to penetrate the barrier to deliver to the site of action forms a crucial challenge in development of drugs for central nervous system.
Task description
Binary classification. Given a drug SMILES string, predict the activity of BBB.
AttentiveFP is a Graph Attention Network-based molecular representation learning method. The model is tuned with 100 runs using the Ax platform.
To load the pre-trained model, type
python
1from tdc import tdc_hf_interface
2tdc_hf = tdc_hf_interface("BBB_Martins-AttentiveFP")3# load deeppurpose model from this repo4dp_model = tdc_hf.load_deeppurpose('./data')5tdc_hf.predict_deeppurpose(dp_model,['YOUR SMILES STRING'])
Martins, Ines Filipa, et al. “A Bayesian approach to in silico blood-brain barrier penetration modeling.” Journal of chemical information and modeling 52.6 (2012): 1686-1697.
