3D	Three-dimensional
ADMET	Absorption, distribution, metabolism, excretion, and toxicity
APD	Applicability domain
AUC	Area under the ROC curve
BSA	Bovine serum albumin
CL	Cutaneous leishmaniasis
CYP	Cytochrome
DHFR-TS	Dihydrofolate reductase-thymidylate synthase
DNA	Deoxyribonucleic acid
Eligand	Ligand energy
EDTA	Ethylenediaminetetraacetic acid
Ei	Docking energy.
Emin	Lowest energy value
FAK	Focal adhesion kinase
Hs	Homo sapiens
HTS	High-throughput screening
IC50	Half-maximal inhibitory concentration
Lm	Leishmania major
PLb	Ligand-based probability
MAPK	Mitogen-activated protein kinases
MCC	Matthew’s correlation coefficient
MD	Molecular dynamics
MLP	Molecular lipophilicity potential
MM-PBSA	Molecular mechanics Poisson–Boltzmann surface area
MTX	Methotrexate
NADPH	Nicotinamide adenine dinucleotide phosphate
NTD	Neglected tropical diseases
ns	Nanoseconds
PCA	Principal component analysis
pKa	Acid dissociation constant values
PME	Particle-mesh Ewald
PRC	Precision-recall curve
PSB	Structure-based probability
RF	Random forest
RMSD	Root-mean-square deviation
RMSF	Root-mean-square fluctuation
ROC	Receiver operating characteristic
RoG	Radius of gyration
SASA	Solvent-accessible surface area
SI	Selective index
TES	N-[tris(hydroxymethyl)-methyl]-2-aminoethanesulfonic acid
TNBC	Triple-negative breast cancer
TPSA	Topological polar surface area
Vo	Initial reaction rate
VS	Virtual screening
WHO	World Health Organization