ersilia-os/h3d-screening-cascade-models

Data and ZairaChem models from the manuscript on the first fully automated AI/ML virtual screening cascade in Africa. # H3D screening cascade This repository contains data and models related to the article _First fully-automated AI/ML virtual screening cascade implemented at a drug discovery centre in Africa_ by Turon, Hlozek, et al. This work has been performed with ZairaChem, an AutoML QSAR/QSPR pipeline developed by Ersilia. ## Download models Models presented in the article can be downloaded as zipped files and deployed locally. For a quick exploration of these models, please visit this online app. | | Model | AUROC | Download | |---:|:----------------------------|--------:|:-----------| | 0 | P. falciparum NF54 IC50 | 0.902 | link | | 1 | P. falciparum K1 IC50 | 0.889 | link | | 2 | M. tuberculosis MIC90 | 0.903 | link | | 3 | CHO IC50 | 0.871 | link | | 4 | HepG2 IC50 | 0.973 | link | | 5 | CLint Human | 0.816 | link | | 6 | CLint Mouse | 0.802 | link | | 7 | CLint Rat | 0.802 | link | | 8 | Aqueous solubility (pH=7.4) | 0.893 | link | | 9 | Aqueous solubility (pH=6.5) | 0.884 | link | | 10 | Caco-2 | 0.941 | link | | 11 | CYP2C9 IC50 | 0.803 | link | | 12 | CYP2C19 IC50 | 0.618 | link | | 13 | CYP2D6 IC50 | 0.666 | link | | 14 | CYP3A4 IC50 | 0.793 | link | | 15 | hERG IC50 | 0.852 | link |