AChE	Acetylcholinesterase
AD	Applicability domain
ADMET	Absorption, distribution, metabolism, excretion, and toxicity
AUC	Area under the curve
BEDROC	Boltzmann-enhanced discrimination of receiver operating characteristic
CADD	Computer-aided drug discovery
ChEMBL	Curated bioactivity database (EMBL-EBI)
CNN	Convolutional neural network
ECFP4	Extended-connectivity fingerprint (radius 2, 2048 bits)
EF	Enrichment factor (EF1%, EF5%, EF10%)
EGFR	Epidermal growth factor receptor
hERG	Human ether-à-go-go-related gene (potassium channel)
HIV1-P	Human immunodeficiency virus type 1 protease
MCS	Maximum common substructure
ML	Machine learning
ML-QSAR	Machine-learning QSAR classifier
PAINS	Pan-assay interference compounds
PCA	Principal component analysis
PDB	Protein Data Bank
pp	Percentage points
PPARγ	Peroxisome proliferator-activated receptor gamma
PR-AUC	Area under the precision–recall curve
QSAR	Quantitative structure–activity relationship
RF	Random forest
RMSD	Root-mean-square deviation
ROC-AUC	Area under the receiver operating characteristic curve
SD	Standard deviation
SDF	Structure-data file
SMILES	Simplified molecular-input line-entry system
UniProt	Universal Protein Resource
VS	Virtual screening