This article is part of our special focus on "traditional" pharma: The Small Molecule Manufacturer (read more here). You can find more articles from The Small Manufacturer here.
Researchers have developed a tool that combines interactive molecular dynamics simulations and virtual reality to allow users to step inside proteins and observe how drugs bind at the atomic scale (1).
“An important part of drug discovery is finding small molecules that bind tightly to specific proteins – and then understanding what influences this binding affinity because it helps us to design better drugs,” Adrian Mulholland from the University of Bristol’s Centre for Computational Chemistry, said in a statement. “Using the tool, we were able to accurately predict how drugs for the flu and HIV would bind to protein targets.”
The researchers also demonstrated that it is possible to unbind and rebind drugs from protein targets on a simulation time-scale that is much shorter than using traditional non-interactive molecular dynamics engines.
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References
- D Glowacki et al., “Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking”, PLOS One,15, (2020).
