Towards a purely physics-based computational binding affinity estimation
by Polasa, A.; Moradi, M.
Determining whether a drug candidate has sufficient affinity to its target is a critical part of drug development. A purely physics-based computational method was developed that uses non-equilibrium statistical mechanics approaches alongside molecular dynamics simulations. This technique could enable researchers to accurately estimate the binding affinities of potential drug candidates.
- Journal
- Nature Computational Science
- Volume
- 3
- Issue
- 1
- Year
- 2023
- Start Page
- 10-10
- URL
- https://dx.doi.org/10.1038/s43588-023-00396-4
- ISBN/ISSN
- 2662-8457
- DOI
- 10.1038/s43588-023-00396-4