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Hybrid Quantum-Classical Generative Adversarial Network for synthesizing chemically feasible molecules

Sikdar et al. | Jan 10, 2023

Hybrid Quantum-Classical Generative Adversarial Network for synthesizing chemically feasible molecules

Current drug discovery processes can cost billions of dollars and usually take five to ten years. People have been researching and implementing various computational approaches to search for molecules and compounds from the chemical space, which can be on the order of 1060 molecules. One solution involves deep generative models, which are artificial intelligence models that learn from nonlinear data by modeling the probability distribution of chemical structures and creating similar data points from the trends it identifies. Aiming for faster runtime and greater robustness when analyzing high-dimensional data, we designed and implemented a Hybrid Quantum-Classical Generative Adversarial Network (QGAN) to synthesize molecules.

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Quantitative definition of chemical synthetic pathway complexity of organic compounds

Baranwal et al. | Jun 19, 2023

Quantitative definition of chemical synthetic pathway complexity of organic compounds

Irrespective of the final application of a molecule, synthetic accessibility is the rate-determining step in discovering and developing novel entities. However, synthetic complexity is challenging to quantify as a single metric, since it is a composite of several measurable metrics, some of which include cost, safety, and availability. Moreover, defining a single synthetic accessibility metric for both natural products and non-natural products poses yet another challenge given the structural distinctions between these two classes of compounds. Here, we propose a model for synthetic accessibility of all chemical compounds, inspired by the Central Limit Theorem, and devise a novel synthetic accessibility metric assessing the overall feasibility of making chemical compounds that has been fitted to a Gaussian distribution.

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Intra and interspecies control of bacterial growth through extracellular extracts

Howe et al. | Jun 07, 2024

Intra and interspecies control of bacterial growth through extracellular extracts

The study discusses the relationship between bacterial species and the human gut microbiome, emphasizing the role of quorum sensing molecules in bacterial communication and its implications for health. Authors investigated the impact of bacterial supernatants from Escherichia coli (E. coli) on the growth of new E. coli and Enterobacter aerogenes (E. aerogenes) cultures.

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Cytokine Treatment for Myocarditis May Directly Impact Cardiomyocytes Negatively

Kasner et al. | Apr 26, 2019

Cytokine Treatment for Myocarditis May Directly Impact Cardiomyocytes Negatively

The purpose of our study was to determine if direct administration of CXCL1/KC to cardiomyocytes causes negative changes to cell density or proliferation. This molecule has been shown to reduce inflammation in certain instances. Homocysteine models the direct effect of an inflammatory agent on cardiomyocytes. Our question was whether these molecules directly impact cell density through an interaction with the cell proliferation process. We hypothesized that cells treated with CXCL1/KC would maintain the same cell density as untreated cells. In contrast, cells treated with Homocysteine or both Homocysteine and CXCL1/KC, were expected to have a higher cell density that than that of untreated cells.

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