KEY RESOURCES TABLE

Reagent or Resource	Source	Identifier
Deposited Data
ZINC 15	Sterling and Irwin, 2015	https://zinc.docking.org/substances/home/
chEMBL 25	EMBL-EBI, 2011; Mendez et al., 2019	https://www.ebi.ac.uk/chembl/
EPI Suite Data	EPA, 2015	http://esc.syrres.com/interkow/EPiSuiteData.htm
DrugBank	Wishart et al., 2018	https://www.drugbank.ca/
Therapeutic Targets Database (TTD)	Chen, 2002; Zhu et al., 2009	http://db.idrblab.net/ttd/
FDA: Substance Registration Database (FDA UNII)	FDA, 2020	https://fdasis.nlm.nih.gov/srs/
Hazardous Substances Data Bank (HSDB)	Fonger et al., 2014	https://www.nlm.nih.gov/databases/download/hsdb.html
Viral Targets	Gordon et al. 2020	https://www.nature.com/articles/s41586-020-2286-9
Acutoxbase	Kinsner-Ovaskainen et al., 2009	https://www.acutetox.eu/
DSSTox	Richard and Williams, 2002	https://www.epa.gov/chemical-research/distributed-structure-searchable-toxicity-dsstox-database
Top 50 physicochemical features to predict inhibitory assay activity for each SARS-CoV-2 target	This paper	Supplementary Table 2
Top 50 physicochemical features to predict broadly inhibiting activity for each SARS-CoV-2 target	This paper	Supplementary Table 3
Top predicted drug and FDA registered chemicals. Structural similarity between drugs and chemicals with bioassay activities for SARS-CoV-2 targets	This paper	Supplementary Information 2
Top predicted chemicals from ZINC, rank ordered by estimated vapor pressure	This paper	Supplementary Information 3
Top predicted chemicals from ZINC, filtered for toxicity	This paper	Supplementary Information 4
Software and Algorithms
Classification and regression training (caret)	Kuhn, 2008	https://github.com/topepo/caret
Kernlab	Karatzoglou et al., 2004	https://github.com/cran/kernlab
Regularized Random Forest (RRF)	Deng and Runger, 2013	https://github.com/softwaredeng/RRF
RDKit	Landrum, 2006 Python wrapper	https://github.com/rdkit/rdkit
ggplot2	Wickham, 2016	https://github.com/tidyverse/ggplot2