This simple repository performs a fast exploration of a chemical library
This repository is aimed at quickly annotating chemical libraries. It was initially developed in the context of a collaboration with Georg Winter's laboratory at CeMM, Vienna. In its initial form, the repository simply calculates a few chemical properties about compounds.
While this repository is not currently under active development, the idea is that it will eventually grow into a tool to rapidly annotate chemical libraries using the Ersilia Model Hub.
- ADME models
- 2D projection models
- Physicochemistry models
- A canvas to explore results
- Comparison with other pre-defined libraries
The Ersilia Open Source Initiative is a tech non-profit organisation aimed at building AI/ML capacity in the Global South. The focus of Ersilia is drug discovery for antibiotics drug discovery.