Bases de Dados de Produtos Farmacêuticos; Descoberta de Drogas; Ensaios de Triagem em Larga Escala/métodos; Simulação de Acoplamento Molecular; Simulação de Dinâmica Molecular; Receptor 5-HT2A de Serotonina/química; Antagonistas do Receptor 5-HT2 de Serotonina/química; Domínio Catalítico; Humanos; Ligantes; Bicamadas Lipídicas/química

, tanimoto coefficient; 2D similarity; 2D, two-dimensional space; 2D/3D screening; 3D similarity; 3D, three-dimensional space; 5HT; 5HT, 5-HydroxyTryptamine; ADHD, attention deficit hyperactivity disorders; BLAST, basic local alignment search tool; CNS, central nervous system; Cl ions, chloride ions; DOPE, discrete optimized protein energy; G-protein coupled receptor; GPCRs, G protein-coupled receptors; HB, hydrogen bond; HBA, hydrogen bond acceptors; HBD, hydrogen bond donors; JC virus, John Cunningham virus; Ki, equilibrium dissociation constant for the ligand; LBVS, ligand-based virtual screening; MD, molecular dynamic; MSD, mean square displacement; MW, molecular weight; NHB, number of hydrogen bonds; OCD, obsessive compulsive disorder; P5/P95, percentile calculation; PAINS, Pan assay interference compounds; PDB, protein data bank; PLIP, protein­ligand interaction profiler; PME, Particle Mesh Ewald; PNS, peripheral nervous system; POPC, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine; RMSD, root mean square deviation; RMSF, root mean square fluctuations; Rg, radius of gyration; SASA, solvent accessible surface area; SCA, stochastic clustering algorithm; SD, steepest descent; SDF, structure data file; SPC, single point charge; SPD, simple point charge; SSE, secondary structure elements; Sn-1/sn-2, Stereospecific number; TM, Transmembrane; TPSA, topological polar surface area; drug discovery; fs, femtosecond; kJ/mol, kilo Joule per mol; kcal/mol, kilocalorie per mole sn-1; ligand-based virtual screening; nm, nanomolar; ns, nanosecond; Å Ångström; ß2-AR, ß2 adrenergic receptor; µM, micromolar