Molecular Modeling in Drug Design

metadynamics; natural compounds; virtual screening; probe energies; molecular dynamics simulation; human ecto-5?-nucleotidase; neural networks; quantitative structure-activity relationship (QSAR); artificial intelligence; allosterism; in silico screening; drug discovery; amyloid fibrils; mechanical stability; adenosine receptors; adenosine receptor; ligand binding; promiscuous mechanism; AutoGrid; dynamic light scattering; resultant dipole moment; density-based clustering; Alzheimer’s disease; drug design; biophenols; enzymatic assays; all-atom molecular dynamics simulation; fragment screening; adenosine; docking; molecular docking; cosolvent molecular dynamics; turbidimetry; squalene synthase (SQS); molecular recognition; protein-peptide interactions; extracellular loops; FimH; binding affinity; rational drug design; de novo design; hyperlipidemia; AR ligands; aggregation; property prediction; PPI inhibition; deep learning; proteins; quantitative structure-property prediction (QSPR); protein protein interactions; boron cluster; target-focused pharmacophore modeling; ligand–protofiber interactions; structure-based drug design; scoring function; grid maps; solvent effect; adhesion; molecular dynamics; Traditional Chinese Medicine; steered molecular dynamics; interaction energy; EphA2-ephrin A1; molecular modeling; method development