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Computational Structure-Activity Relationship (SAR) of Berberine Analogs in Double-Stranded and G-Quadruplex DNA Binding Reveals Both Position and Target Dependence

Sun et al. | Dec 18, 2020

Computational Structure-Activity Relationship (SAR) of Berberine Analogs in Double-Stranded and G-Quadruplex DNA Binding Reveals Both Position and Target Dependence

Berberine, a natural product alkaloid, and its analogs have a wide range of medicinal properties, including antibacterial and anticancer effects. Here, the authors explored a library of alkyl or aryl berberine analogs to probe binding to double-stranded and G-quadruplex DNA. They determined that the nature of the substituent, the position of the substituent, and the nucleic acid target affect the free energy of binding of berberine analogs to DNA and G-quadruplex DNA, however berberine analogs did not result in net stabilization of G-quadruplex DNA.

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Assessing and Improving Machine Learning Model Predictions of Polymer Glass Transition Temperatures

Ramprasad et al. | Mar 18, 2020

Assessing and Improving Machine Learning Model Predictions of Polymer Glass Transition Temperatures

In this study, the authors test whether providing a larger dataset of glass transition temperatures (Tg) to train the machine-learning platform Polymer Genome would improve its accuracy. Polymer Genome is a machine learning based data-driven informatics platform for polymer property prediction and Tg is one property needed to design new polymers in silico. They found that training the model with their larger, curated dataset improved the algorithm's Tg, providing valuable improvements to this useful platform.

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Combined Progestin-Estrogenic Contraceptive Pills May Promote Growth in Crop-Plants

Saha et al. | Feb 21, 2020

Combined Progestin-Estrogenic Contraceptive Pills May Promote Growth in Crop-Plants

Ethinyl estradiol and progestin norgestrel are commonly present in contraceptive tablets and it is unknown how they affect the environment. In this study, the authors investigate the role that ethinyl estradiol and progestin norgestrel have on the growth of flowering plants. The percentage germination, embryonic and adventitious tissue proliferation, root length, and shoot length were measured in V. radiata and T. aestivum treated with each compound and results demonstrate that ethinyl estradiol and progestin norgestrel can induce growth in both plants at certain concentrations. These findings have important implications as societal use of chemicals increases and more make their way into the environment.

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String analysis of exon 10 of the CFTR gene and the use of Bioinformatics in determination of the most accurate DNA indicator for CF prediction

Carroll et al. | Jul 12, 2020

String analysis of exon 10 of the CFTR gene and the use of Bioinformatics in determination of the most accurate DNA indicator for CF prediction

Cystic fibrosis is a genetic disease caused by mutations in the CFTR gene. In this paper, the authors attempt to identify variations in stretches of up to 8 nucleotides in the protein-coding portions of the CFTR gene that are associated with disease development. This would allow screening of newborns or even fetuses in utero to determine the likelihood they develop cystic fibrosis.

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The feeling of beauty in music: Relaxing and not confusing

Jain et al. | Sep 07, 2022

The feeling of beauty in music: Relaxing and not confusing

Here, the authors sought to better understand how and why people experience beauty in music. They explored this fundamental aesthetic response by considering numerous emotional responses of participants to diverse musical excerpts using a 42-item Aesthetic Emotions Scale assessment. They found that the highly nuanced emotional experience of beauty in music includes positive, negative, and knowledge-related feelings.

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Effect of heme vs. non-heme iron supplements on gut microbiome fitness

Dogra et al. | Nov 07, 2022

Effect of heme vs. non-heme iron supplements on gut microbiome fitness

Here, based on identification of iron deficiencies of a majority of people around the world, the authors sought to understand how the two main forms of dietary iron, heme and non-heme, affect the bacteria found in the human gut. by using a cell plate study, they found that bacterial growth increased with increasing concentration os either form of iron, up until the point where the high iron content resulted in cytotoxicity. They suggest this evidence points to the potential dangers of overconsumption of iron.

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Using explainable artificial intelligence to identify patient-specific breast cancer subtypes

Suresh et al. | Jan 12, 2024

Using explainable artificial intelligence to identify patient-specific breast cancer subtypes

Breast cancer is the most common cancer in women, with approximately 300,000 diagnosed with breast cancer in 2023. It ranks second in cancer-related deaths for women, after lung cancer with nearly 50,000 deaths. Scientists have identified important genetic mutations in genes like BRCA1 and BRCA2 that lead to the development of breast cancer, but previous studies were limited as they focused on specific populations. To overcome limitations, diverse populations and powerful statistical methods like genome-wide association studies and whole-genome sequencing are needed. Explainable artificial intelligence (XAI) can be used in oncology and breast cancer research to overcome these limitations of specificity as it can analyze datasets of diagnosed patients by providing interpretable explanations for identified patterns and predictions. This project aims to achieve technological and medicinal goals by using advanced algorithms to identify breast cancer subtypes for faster diagnoses. Multiple methods were utilized to develop an efficient algorithm. We hypothesized that an XAI approach would be best as it can assign scores to genes, specifically with a 90% success rate. To test that, we ran multiple trials utilizing XAI methods through the identification of class-specific and patient-specific key genes. We found that the study demonstrated a pipeline that combines multiple XAI techniques to identify potential biomarker genes for breast cancer with a 95% success rate.

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