Except for proteins—the estimated 200 million unique molecular building blocks of life found in all people, animals, plants and bacteria that work together to carry out countless vital functions—figuring out the perfect pair can be a bit complicated.
These little building blocks of life don't resemble blocks so much as three-dimensional bundles made up of long chains of amino acids that cause them to curl like ribbons or appear as a jumble of tangled wires. Artificial intelligence has led to recent advancements in the field. AlphaFold—a tool created by Google's subsidiary DeepMind—was one breakthrough, capable of predicting the 3D structure of over 200 million individual proteins.
They built the model to incorporate a wealth of research on protein molecules—charge distribution, interactions with water, geometric shape of their surfaces, and where bumps and cavities might be perfect for binding. Bad match vs. good match? The team's model scores the strength of a bond between protein pairs. Credit:A biological physicist, Chapagain has used complex equations to predict how proteins fold. He's also relied on traditional methods to screen millions of compounds from a database against target proteins, most recently against COVID-19. It can be a fishing expedition.