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Discovery & Development Drug Discovery, Technology and Equipment, Small Molecules

Stepping Inside Drug Design

This article was published in our sister publication, The Small Molecule Manufacturer, which celebrates the field of small molecule drug development and manufacturing with interviews and articles focusing on success stories, equipment, and new processing techniques. Read more about The Small Molecule Manufacturer here https://themedicinemaker.com/manufacture/small-but-never-forgotten

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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  1. D Glowacki et al., “Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking”, PLOS One,15, (2020).

About the Author

Maryam Mahdi

Associate Editor

After finishing my degree, I envisioned a career in science communications. However, life took an unexpected turn and I ended up teaching abroad. Though the experience was amazing and I learned a great deal from it, I jumped at the opportunity to work for Texere. I'm excited to see where this new journey takes me!

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