Prediction of kinase inhibitors cross-reaction on the basis of kinase ATP cavity similarities: a study using PKSIM protein similarity score

In latest years, there has been an increasing attention to chemoinformatic and modeling methods enabling selectivity predictions for small molecules in case of same mechanism of action. Selectivity profiling of small molecules is emerging as one of the most expensive, though yet unmissable, task in drug discovery and cross-reactivity prediction as one of the most challenging chemoinformatic field, accordingly.