Aurora Drug Discovery Reviews

Aurora Drug Discovery Description

Aurora uses quantum mechanics, thermodynamics and an advanced continuous-water model for solvation effects in order to calculate ligand binding affinities. This approach is significantly different from the binding affinity predictions that are often based on scoring functions. Aurora algorithms are able to produce more precise and reliable binding free energies values by including the entropy as well as the aqueous electrostatic contribution directly into the calculations. The binding free energy is the measure of interaction between a ligand and a protein. The free energy (F), which is a thermodynamic quantity directly related to the experimentally measurable value for inhibition constant (IC50), and depends on the statistical properties of interacting molecules as well as electrostatic, quantum, and aqueous solver forces, is a thermodynamic quantity. Two major contributors to F's non-additivity are 1) the electrostatic and the solvation energy, and 2) the entropy.