The study aims to analyze the degree of similarity some molecules belonging two subgroups Aminoalkylindoles. After extracting molecules’ characteristics using Cheminformatics methods, and computation Tanimoto coefficients, dendrograms heatmaps were built reveal analyzed drugs. Some atom-pair similarities between in same group detected. clusters determined by k-means method divided Benzoylindole...

Various methods (Hartree–Fock methods, semi-empirical Density Functional Theory, Molecular Mechanics) used to optimize a molecule structure feature the same basic approach but differ in mathematical approximations used. The geometry optimization procedure calculates energy at an initial of and then proceeds search new with lower energy. Using 3D structures collected from PubChem database, 20 am...