Deep reinforcement learning for de novo drug design
Abstract
We introduce an artificial intelligence approach to de novo design of molecules with desired physical or biological properties.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jul 06, 2018
- Source ID
- 10.1126/sciadv.aap7885
Entities
People
- Alexander Tropsha
- Mariya Popova
- Olexandr Isayev
Organizations
- Eshelman Institute for Innovation, University of North Carolina
- Moscow Institute of Physics and Technology
- National Science Foundation
- Office of Naval Research
- Skolkovo Institute of Science and Technology
- University of North Carolina