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Computational development of aryl sulfone compounds as potential NNRTIs

Zhang et al. | Oct 12, 2022

Computational development of aryl sulfone compounds as potential NNRTIs

Non-nucleoside reverse transcriptase inhibitors (NNRTIs) are allosteric inhibitors that bind to the HIV reverse transcriptase and prevent replication. Indolyl aryl sulfones (IAS) and IAS derivatives have been found to be highly effective against mutant strains of HIV-1 reverse transcriptase. Here, we analyzed molecules designed using aryl sulfone scaffolds paired to cyclic compounds as potential NNRTIs through the computational design and docking of 100 novel NNRTI candidates. Moreover, we explored the specific combinations of functional groups and aryl sulfones that resulted in the NNRTI candidates with the strongest binding affinity while testing all compounds for carcinogenicity. We hypothesized that the combination of an IAS scaffold and pyrimidine would produce the compounds with the best binding affinity. Our hypothesis was correct as the series of molecules with an IAS scaffold and pyrimidine exhibited the best average binding affinity. Additionally, this study found 32 molecules designed in this procedure with higher or equal binding affinities to the previously successful IAS derivative 5-bromo-3-[(3,5-dimethylphenyl)sulfonyl]indole-2-carboxyamide when docked to HIV-1 reverse transcriptase.

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Reinforcement learning in 2-D space with varying gravitational fields

Rousseau et al. | Jun 07, 2025

Reinforcement learning in 2-D space with varying gravitational fields
Image credit: NASA

In this study the authors looked at the ability to navigate planes in space between randomly placed planets. They used machine and reinforcement learning to run simulations and found that they were able to identify optimal paths for travel. In the future these techniques may allow for safer travel in unknown spaces.

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Large Language Models are Good Translators

Zeng et al. | Oct 16, 2024

Large Language Models are Good Translators

Machine translation remains a challenging area in artificial intelligence, with neural machine translation (NMT) making significant strides over the past decade but still facing hurdles, particularly in translation quality due to the reliance on expensive bilingual training data. This study explores whether large language models (LLMs), like GPT-4, can be effectively adapted for translation tasks and outperform traditional NMT systems.

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Researching the research enthusiasts: examining their motivation and the impact of a successful role model

Jubair et al. | Sep 18, 2024

Researching the research enthusiasts: examining their motivation and the impact of a successful role model
Image credit: The authors

High school and university students have various motivations for participating in research, ranging from strengthening their applications for university to building skills for a research career. Jubair and Islam survey Bangladeshi high school and university students to uncover their motivations and inspirations for participating in research.

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