Physics-Based Binding Affinity Estimation

  • Highly accurate; this is the most important advantage. The method is purely physics-based which makes it unique among what is available in commercial tools currently.
  • Provides absolute binding affinity. Commercially available tools are only useful for relative binding affinities.
  • Applicable to any kind of drug and protein; Other physics-based methods are quite limited in their


Abstract This invention is based on the development of a physics-based drug binding affinity estimator that employs state-of-the-art free energy calculation methods based on all-atom molecular dynamics simulations. The proposed estimator can estimate the binding affinity of a drug to its target protein with higher accuracy compared to existing techniques. While the available docking software packages and web servers provide affinity estimates, these estimates are generally rough docking scores rather than true binding affinities because they heavily rely on empirically fitted formulas rather than solely physics-based methods. Unlike the existing docking software, the proposed technology explicitly takes into account important factors such as the effects of the environment and the flexibility of the drug and its target in estimating the binding affinities. The proposed technology may make it possible to calculate the binding affinities of the drugs using purely physics-based methods that are much more accurate than their docking software counterparts.

Contact Information

Name: Technology Ventures


Phone: 479-575-7243