How Microsoft's new AI could revolutionize drug discovery
What's the story
Microsoft has launched a new artificial intelligence (AI) system, BioEmu, to accelerate drug discovery. The deep learning model can generate thousands of protein structures per hour while using just a single graphics processing unit (GPU). "Understanding protein motion is essential to understanding biology and advancing drug discovery," said CEO Satya Nadella while announcing the innovative tool on social media platform X.
Technological advancement
AI system emulates the structural ensembles proteins adopt
Nadella stressed the importance of protein motion in biology and drug discovery. He shared a research paper on BioEmu, which he described as an AI system that emulates the structural ensembles proteins adopt. This revolutionary tool provides insights in hours that would otherwise take years of simulation. The development of BioEmu marks a major leap forward in our understanding of protein structures and their roles in biological processes.
Drug development
Significance of proteins in biological processes
Proteins are integral to nearly all biological processes in humans and other life forms. They play key roles in everything from muscle fiber formation to disease protection. While recent years have seen progress in understanding protein structures, predicting a single protein structure from its amino acid sequence remained a challenge. BioEmu gives scientists a peek into the diverse structural ensembles proteins can adopt, enabling them to better understand how these molecules work and ultimately design more effective drugs.
AI prowess
How BioEmu works
BioEmu integrates over 200 milliseconds of molecular dynamics (MD) simulations, static structures, and experimental protein stabilities using novel training algorithms. It captures diverse functional motions such as cryptic pocket formation and domain rearrangements, predicting relative free energies with 1 kcal/mol accuracy compared to millisecond-scale MD and experimental data. The Microsoft Research team believes that BioEmu's ability to predict protein behavior accurately will provide researchers with crucial insights without the need for extensive experiments.