Turon2023 - H3D virtual screening models
Ontology highlight
ABSTRACT:
SUBMITTER: 
Zainab Ashimiyu-Abdusalam
PROVIDER: MODEL2403270001 | BioModels | 2024-05-13
REPOSITORIES: BioModels
Publications
First fully-automated AI/ML virtual screening cascade implemented at a drug discovery centre in Africa.
Turon Gemma G Hlozek Jason J Woodland John G JG Kumar Ankur A Chibale Kelly K Duran-Frigola Miquel M
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]
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