Artificial Intelligence for Drug Discovery

Atomwise is the creator of AtomNet, the first Deep Learning technology for novel small molecule discovery, characterized by its unprecedented speed, accuracy, and diversity.

Research groups that partner with Atomwise gain powerful advantages in the scope, scale, and success rates of their drug discovery programs.


Merck is working with Atomwise to explore the frontiers of drug discovery using artificial intelligence and machine learning.

See more Atomwise partners →

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Working to Fight an Epidemic

Ebola Virus’ high lethality have left thousands dead and tens of thousands orphaned since 1976. From a field of thousands of approved medicines, Atomwise discovered a drug candidate with no previous antiviral application that blocked Ebola infectivity across virus strains from multiple epidemics.

Left: Ebola virus replicating in a human host cell.

Computing New Treatments for MS

Multiple Sclerosis afflicts 2.5 million people with debilitating neurological symptoms, underscoring a vital need for new medicines. Atomwise explored 8.2 million molecules to discover a protein-protein inhibitor for the treatment of multiple sclerosis that is blood-brain-barrier penetrant, orally available, and highly efficacious in animals.

Right: An untreated EAE mouse. Far right: An EAE mouse treated with an Atomwise-predicted small molecule therapy.

Powered by AtomNet™

The first deep leaning neural network for structure-based drug design and discovery.


AtomNet autonomously learning to identify sulfonyl groups.

AtomNet’s accuracy compared to previous technologies on the DUD-E benchmark developed at UCSF.