How AI Accelerates Chemical and Pharmaceutical Research

What if there's a quick way to screen molecules and predict their reactivity and other properties? Certainly this will make drug and material design much faster because chemists could then focus more on the most promising compounds instead of trying them all. This is what the Merck Molecular Activity Challenge somehow illustrates. Here, the goal is to predict biological activities of different molecules, both on- and off-target, given numerical descriptors generated from their chemical structures. In other words, we have to predict whether a certain molecule will become highly active towards the intended target and "inert" to others (thereby minimal or zero side effects).