Improving the generalizability of protein-ligand binding predictions with AI-Bind
oleh: Ayan Chatterjee, Robin Walters, Zohair Shafi, Omair Shafi Ahmed, Michael Sebek, Deisy Gysi, Rose Yu, Tina Eliassi-Rad, Albert-László Barabási, Giulia Menichetti
| Format: | Article |
|---|---|
| Diterbitkan: | Nature Portfolio 2023-04-01 |
Deskripsi
State-of-the-art machine learning models in drug discovery fail to reliably predict the binding properties of poorly annotated proteins and small molecules. Here, the authors present AI-Bind, a machine learning pipeline to improve generalizability and interpretability of binding predictions.