Active Learning and the Potential of Neural Networks Accelerate Molecular Screening for the Design of a New Molecule Effective against SARS-CoV-2

Table 1

Datasets for generation tasks.

Dataset	Purpose
ZINC [38, 39]	Commercially available compounds for virtual screening
ChEMBL [40]	A manually curated database of bioactive drug-like molecules
ChEMBL [41]	Named compounds from chemical patents
eMolecules	Purchasable molecules
Natural [42]	Natural product molecules
DrugBank	FDA-approved drugs, experimental drugs, drugs available worldwide