Publication: Machine learning-accelerated discovery of metal–organic frameworks for storage and delivery of anticancer drug molecules
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eng
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Abstract
The integrated DFT, molecular simulation, and ML framework screens 90 653 MOFs for 5-FU and MTX storage and delivery. Top candidates with promising drug adsorption capacities were identified and drug diffusion within their pores was examined.
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Royal Society of Chemistry (RSC)
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Digital Discovery
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DOI
10.1039/d6dd00223d