2D	Two-dimensional
3D	Three-dimensional
ADME	Absorption, distribution, metabolism, and excretion
AHO	Hydroxamic acids inhibitors
BHMBx	Training set of N-benzyl-4-((heteroaryl)methyl)benzamides
BHMVx	Validation set of N-benzyl-4-((heteroaryl)methyl)benzamides
CAMD	computer-aided molecular design
Eint	MM enzyme–inhibitor interaction energy per residue
ΔΔGcom	Relative complexation GFE
GFE	Gibbs free energy
ΔΔGsol	Relative solvation GFE
HBA	Hydrogen bond Acceptor
HBD	Hydrogen bond Donor
HMM	Enthalpy component of GFE
HOA	Human oral absorption
HYD	Hydrophobic
HYDA	Hydrophobic Aliphatic
IC50	Half-maximal inhibitory concentration
IE	Interaction energy
InhA	2-trans enoyl-acyl carrier protein reductase
KatG	Mycobacterium tuberculosis catalase–peroxidase
LHP	Large hydrophobic pocket
LOO	Leave-one-out cross-validation
MM	Molecular mechanics
MM-PB	Molecular mechanics–Poisson–Boltzmann
Mt	Mycobacterium tuberculosis
MtInhA	2-trans enoyl-acyl carrier protein reductase of Mycobacterium tuberculosis
PDB	Protein Data Bank
PfEACP	2-trans enoyl-acyl carrier protein reductase of Plasmodium falciparum
PH4	Pharmacophore
QSAR	Quantitative structure–activity relationships
RMSD	Root-mean square deviation
SAR	Structure–activity relationships
TB	Tuberculosis
TS	Training set
VS	Validation set