CoPriNet: graph neural networks provide accurate and rapid compound price prediction for molecule prioritisation
Published version
Peer-reviewed
Repository URI
Repository DOI
Type
Article
Change log
Authors
Robinson, Matthew C
Abstract
jats:pCoPriNet can predict compound prices after being trained on 6M pairs of compounds and prices collected from the Mcule catalogue.</jats:p>
Description
Keywords
33 Built Environment and Design, 3404 Medicinal and Biomolecular Chemistry, 34 Chemical Sciences, 46 Information and Computing Sciences, 3303 Design, Machine Learning and Artificial Intelligence, Networking and Information Technology R&D (NITRD), Bioengineering
Journal Title
Digital Discovery
Conference Name
Journal ISSN
2635-098X
2635-098X
2635-098X
Volume Title
Publisher
Royal Society of Chemistry (RSC)
Publisher DOI
Sponsorship
Rosetrees Trust (M940)