ADMET	Absorption, distribution, metabolism, excretion, and toxicity
ADME	Absorption, distribution, metabolism, and excretion
QSAR	Quantitative structure–activity relationship
PBPK	Physiologically based pharmacokinetics
PAINS	Pan-assay interference compounds
cLogP	Calculated partition coefficient
LLE	Lipophilicity ligand efficiency
SFI	Solubility forecast index
PFI	Property forecast index
QM	Quantum mechanics
MNDO	Modified neglect of diatomic overlap
AM1	Austin model 1
PMn	Parametric method n
OMn	Orthogonalization-corrected method n
DFTB	Density-functional tight-binding
HF	Hartree–Fock
SCF	Self-consistent field
MPPT	Møller–Plesset perturbation theory
MP	Møller–Plesset perturbation theory
CI	Configuration interaction theory
CC	Coupled cluster
CASSCF	Complete active space self-consistent field
CASPT2	Complete active space perturbation theory
MCSCF	Multi-configurational self-consistent field
DMRG	Density matrix renormalization group method
DFT	Density functional theory
DFT-D	Dispersion-corrected DFT
GGA	Generalized gradient approximation
MM	Molecular mechanics
OTC	Organic cation transporter
IUPAC	International Union of Pure and Applied Chemistry
SBP	Structure-based pharmacophore
PDB	Protein Data Bank
OATn	Organic anion transporter n
URAT1	Urate transporter 1
CoMFA	Comparative Molecular Field Analysis
HQSAR	Hologram QSAR
PAMPA	Parallel artificial membrane permeation assay
QSPR	Quantitative structure-property relationship
RMS	Root mean square
HIA	Human intestinal absorption
CV	Cross-validation
CCR	Correct classification rate
MCC	Matthews correlation coefficient
AAE	Average Absolute Error
RMSE	Root mean square error
AME	Absolute mean error
BBB	Blood—brain barrier
DMPC	Dimyristoylphosphatidylcholine
EGCG	Epigallocatechin gallate
MD	Molecular dynamics
MM- PBSA	Molecular mechanics Poisson–Boltzmann surface area
MM- GBSA	Molecular mechanics generalized born surface area
CADD	Computer—aided drug design
Kp	Skin permeation coefficient
PK	Pharmacokinetics
Smol	Solvent—accessible molecular surface
SASA	Solvent—accessible molecular surface
Vmol, hfob	Total volume of molecules enclosed by solvent-accessible molecular surface
log Swat	Logarithm of aqueous solubility
QPlogPo/w	Predicted octanol/water partition coefficient
logKhsa	Logarithm of predicted binding constant to human serum albumin
log B/B	Logarithm of predicted blood/brain barrier partition coefficient
BIP caco2	Predicted apparent Caco–2 cell membrane permeability
MDCK	Madin—Darby Canine Kidney
QPMDCK	Apparent MDCK cell permeability
Indcoh	Index of cohesion interaction in solids
Glob	Globularity descriptor
QPpolrz	Predicted polarizability
VDss	Volume of distribution at steady state
HLM	Human liver microsomal stability
RLM	Rat liver microsomal stability
CLp	Plasma clearance
CLr	Renal clearance
MRT	Mean retention time
AUC	Area under the curve
DMPNN	Deep message passing neural networks
nHA	Number of hydrogen acceptors
nHD	Number of hydrogen donors
nRot	Number of rotatable bonds
nRing	Number of rings
MaxRing	Number of atoms in the largest ring
nHet	Number of heteroatoms
fChar	Formal charge
nRig	Number of rigid bonds
FLuc	Firefly luciferase
PPB	Plasma protein binding