Author

P. Lu

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#protein folding Open access Sep 2026

Developing machine learning models to predict chemical-breast cancer resistance protein (BCRP) interaction

The breast cancer resistance protein (BCRP; ABCG2 ) is an efflux transporter that affects drug pharmacokinetics, contributes to multidrug resistance, and can cause drug-drug interactions (DDIs). Predicting whether a compound interacts with BCRP can aid in the development of adjuvant anti-cancer drugs and help ant...

Souvik Dey, P. Lu, Anders Wallqvist et al. · Scientific Reports · 0 citations

Open access Jul 2026

Evaluation of deep learning architectures for predicting ligand interactions with neurologically relevant GPCRs.

It is revealed that while models achieve strong performance on structurally novel ligands, generalization to novel GPCRs remains challenging, with particularly poor prediction for out-of-family receptors.

Souvik Dey, P. Lu, Anders Wallqvist et al. · Journal of Cheminformatics · 0 citations