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. 2021 Jul 25;22(15):7934. doi: 10.3390/ijms22157934
ADMET absorption, distribution, metabolism, excretion, toxicity
ADT AutoDock Tools
CNS MPO Central Nervous System Multiparameter Optimization
COBRE Center of Biomedical Research Excellence
GPU Graphical Computing Unit
IND indolizidines
MD molecular dynamics
nAChRs nicotinic acetylcholine receptors
OCAST Oklahoma Center for the Advancement of Science and Technology
OSCER Oklahoma Center for Supercomputing in Education and Research
PAINS Pan-Assay Interference Compounds
PDB Protein Data Bank
QMEAN Qualitative Model Energy Analysis
RMSD root mean square deviation
SDF Structure Data File