As the COVID-19 pandemic scattered and isolated people, researchers across Virginia Tech connected for a data-driven collaboration seeking improved drugs to fight the disease and potentially many other illnesses.
A multidisciplinary collaboration spanning several colleges at Virginia Tech resulted in a newly published study, "Data Driven Computational Design and Experimental Validation of Drugs for Accelerated Mitigation of Pandemic-like Scenarios," in the Journal of Physical Chemistry Letters.
We present a novel transferable data-driven framework that can be used to accelerate the design of new small molecules and materials, with desired properties, by changing the combination of building blocks as well as decorating them with functional groups." "Interestingly, the newly designed functionalized drug not only had a better half maximal effective concentration value than its parent drug, but also several of the proposed and used antivirals including Remdesivir," Deshmukh said, referring to a measure of compound potency.
Related StoriesDeshmukh group's expertise in developing transferable computational models and frameworks for accelerated design of drug-like small molecules and materials, and Brown's extensive computational expertise in protein structure-function relationships meshed seamlessly as a baseline for the study.
The professors said the students communicated well with one another without any prompting from their mentors. "I think one of the great things to see is the students really talking with one another and collaborating with one another as well without us having to say 'Do this,'" Deshmukh said. The process to develop and test a functionalized molecule against COVID-19 has many potential applications even beyond mitigation of COVID-19. Studies are ongoing among the team to employ the same type of research to find functionalized molecules that may be able to treat hepatitis E, dengue fever and chikungunya, the latter two being mosquito-borne illnesses.
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