Atomwise

Atomwise is an AI-based drug discovery company headquartered in San Francisco, California. Atomwise was founded in 2012 and was formerly known as Chematria.

In January 2019, Charles River Laboratories and Atomwise formed an alliance to provide integrated, AI-Driven drug discovery.

Atomwise’s technology was first developed by Dr. Wallach, a PhD student at the University of Toronto. The technology uses convolutional neural networks to predict the bioactivity of small molecules for drug discovery applications. It uses a statistical approach that extracts insights from experimental affinity measurements and protein structures to predict the binding of small molecules to proteins.

This tool allows chemists to pursue hit discovery, lead optimization and toxicity predictions. Atomwise analyzes billions of compounds to identify a small, specific subset for synthesis and testing.

AtomNet is Atomwise's deep convolutional network.

AtomNet represents a protein-ligand pair as a set of 3-dimensional volumetric pixels containing channels for carbon, oxygen, nitrogen, etc atom types. AtomNet applies local convolutional filters to structural target information to predict new active molecules for targets with no previously known modulators.