Vina - 3d

Aris nodded. "We need a molecule small enough to crawl inside that pocket and stubborn enough to stay."

"We need to jam that lock," his postdoc said. 3d vina

"Find me a match," he whispered.

ΔG: -11.8 kcal/mol.

Vina did not see molecules the way a chemist does. It saw and degrees of freedom . It imagined each ligand (the drug candidate) as a rigid body with rotatable bonds, then dropped it into the 3D grid of the protein like a key thrown into a dark room. Aris nodded