With the Covid-19 pandemic consuming the world, researchers are racing to find a drug that can help. One of the possibilities for such a drug is a small molecule. Finding such a drug by experiments alone is like finding a needle in a haystack. However, simulations can greatly improve scanning millions of “small-molecule” drug-like compounds to determine if any of them will work. A first step in drug discovery involves generating numerous conformations for each molecule and then finding the lowest energy. …

Akshay Shah

Get the Medium app

A button that says 'Download on the App Store', and if clicked it will lead you to the iOS App store
A button that says 'Get it on, Google Play', and if clicked it will lead you to the Google Play store