“…The algorithm is based on the molecular
docking of chemical compounds to the known 3D model of a target protein, which
predicts the possible position of a compound in the protein–ligand binding
site, the calculation of the molecular dynamics being used to refine the binding
energies for the best suiting compounds. As shown in our study, as well as in
previous studies [14–19], this
multi-level approach is not only efficient, but it also considerably reduces the
amount of experiments to be carried out. In this case, it enabled the discovery of
several ligands of the transcription factor DLX5 that have potential for cancer
therapy.…”