Are you struggling to model your ligand into x-ray crystallography or cryo-EM density? Trying to dock a novel ligand into a well-studied target but just cannot get the pharmacophore position correct? Running a virtual screening and want to optimize your hit rate? (1/4)

The 2024 #NobelPrize laureates in chemistry Demis Hassabis and John Jumper have successfully utilised artificial intelligence to predict the structure of almost all known proteins. In 2020, Hassabis and Jumper presented an AI model called AlphaFold2. With its help, they have been able to predict the structure of virtually all the 200 million proteins that researchers have identified. Since their breakthrough, AlphaFold2 has been used by more than two million people from 190 countries. Among a myriad of scientific applications, researchers can now better understand antibiotic resistance and create images of enzymes that can decompose plastic. Read more about their story:

@bruciaf1 and @Manuco17 had fun representing our lab at the Computational Chemistry GRC in Portland, Maine! 🦞🧪🖥️

Do you know Python and have experience with RDKit? Do you want to work in an exciting and multidisciplinary environment?The AutoDock project is hiring a programmer, apply here!