Dataset Information
Turon2023 - H3D virtual screening models
Ontology highlight
ABSTRACT: The H3D virtual screening cascade contains models for Mycobacterium tuberculosis and Plasmodium falciparum IC50 predictions, as well as ADME, cytotoxicity, and solubility assays. Implementation of this model code by Ersilia is available here:
https://github.com/ersilia-os/eos7kpb
ORGANISM(S): Plasmodium falciparum (isolate K1 / Thailand)
SUBMITTER: Zainab Ashimiyu-Abdusalam
PROVIDER: MODEL2403270001 | biostudies-other |
SECONDARY ACCESSION(S): 37714843
REPOSITORIES: biostudies-other
Publications
First fully-automated AI/ML virtual screening cascade implemented at a drug discovery centre in Africa.
Nature communications 20230915 1
Streamlined data-driven drug discovery remains challenging, especially in resource-limited settings. We present ZairaChem, an artificial intelligence (AI)- and machine learning (ML)-based tool for quantitative structure-activity/property relationship (QSAR/QSPR) modelling. ZairaChem is fully automated, requires low computational resources and works across a broad spectrum of datasets. We describe an end-to-end implementation at the H3D Centre, the leading integrated drug discovery unit in Africa ...[more]
