A workflow that combines molecular dynamics simulation and machine learning on data generated from the simulation to provide ranking of optimizable moieties in the drug molecule.
A workflow that combines molecular dynamics simulation and machine learning on data generated from the simulation to provide ranking of optimizable moieties in the drug molecule.
License
IBM/ai-enhanced-lead-optimization-workflow
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
About
A workflow that combines molecular dynamics simulation and machine learning on data generated from the simulation to provide ranking of optimizable moieties in the drug molecule.
Resources
License
Stars
Watchers
Forks
Releases
No releases published
Packages 0
No packages published