At the American Chemical Society Fall 2020 Virtual Meeting & Expo, several Atomwise members and partners were selected to present their research and work. Learn what our Atoms have been working on below and visit Atomwise at ACS Fall 2020 Virtual Meeting & Expo for other presentation sessions.
.jpg?width=228&name=AS%20(1).jpg)
Adrian Stecula, PhD
Atomwise
Co-Author: Muhammad S. Hussain
Dept. of Chemistry and Biochemistry, University of Toledo
Corresponding Author: Ronald E. Viola
Dept. of Chemistry and Biochemistry, University of Toledo
Title: Discovery of Novel Inhibitors of a Critical Brain Enzyme Using a Homology Model and a Deep Convolutional Neural Network
Division: MEDI
Abstract
Rare neglected diseases may be neglected, but are hardly rare, affecting hundreds of millions of people around the world. Here, we present a hit identification approach using AtomNet®, the world’s first deep convolutional neural network for structure-based drug discovery, to identify inhibitors targeting aspartate N-acetyltransferase (ANAT), a promising target for the treatment of patients suffering from Canavan disease. Despite the lack of a protein structure or high sequence identity homologous templates, the approach successfully identified five low-micromolar inhibitors with drug-like properties.
Poster Presentation
On-demand Poster (click for hi-resolution)
On-demand audio recording
Join our team
Our team is comprised of over 40 PhD scientists who contribute to a high-performance academic-like culture that fosters robust scientific and technical excellence. We strongly believe that data wins over opinions, and aim for as little dogma as possible in our decision making. Learn more about our team and opportunities at Atomwise.
