https://www.selleckchem.com/pr....oducts/brr2-inhibito
For kinase inhibitors, X-ray crystallography has revealed different types of binding modes. Currently, more than 2000 kinase inhibitors with known binding modes are available, which makes it possible to derive and test machine learning models for the prediction of inhibitors with different binding modes. We have addressed this prediction task to evaluate and compare the information content of distinct molecular representations including protein-ligand interaction fingerprints (IFPs) and compound structure-based structural fing