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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.

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.

As cancer continues to take millions of lives worldwide, the need to create effective therapeutics for the disease persists. The kinesin Eg5 assembly motor protein is a promising target for cancer therapeutics as inhibition of this protein leads to cell cycle arrest. Monastrol, a small dihydropyrimidine-based molecule capable of inhibiting the kinesin Eg5 function, has attracted the attention of medicinal chemists with its potency, affinity, and specificity to the highly targeted loop5/α2/α3 allosteric binding pocket. In this work, we employed high-throughput virtual screening (HTVS) to identify potential small molecule Eg5 inhibitors from a designed set of novel dihydropyrimidine analogs structurally similar to monastrol.

In this study, the authors test whether providing a larger dataset of glass transition temperatures (T_g) 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 T_g 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 T_g, providing valuable improvements to this useful platform.

Nolt and Elwonger examine how different types of music impact our emotional and physical states. They found that music can influence a subject's emotional state, with sad music inspiring sadness and exciting music bringing excitement. They were not able to find a clear relationship between heart rate and music type. Music's effect on emotional state can be useful when designing novel therapies for emotional and mental disorders.

This study aimed to obtain an optimal non-antibiotic method to suppress the growth of pathogenic bacteria within the body. The two-fold purpose of this project was to determine which combination of bacteria would result in the most biofilm formation and then to assess the effect of ayurvedic plant extracts on the biofilm. The results show that the addition of a plant extract can affect the biofilm growth of a bacteria combination. The applications of this study can be used to design probiotic supplements with added beneficial plant extracts.

Identifying treatments that can stimulate hair growth use could help those struggling with undesirable hair loss. Here, the authors show that Fibroblast Growth Factors can stimulate the division of cells isolated from the mouse hair follicle. Their results suggest that this family of growth factors might be helpful in stimulating hair growth in living animals as well.

The challenge of accurately identifying shark species is crucial for biodiversity monitoring but is often hindered by time-consuming and labor-intensive manual methods. To address this, SharkNet, a CNN model based on AlexNet, achieved 93% accuracy in classifying shark species using a limited dataset of 1,400 images across 14 species. SharkNet offers a more efficient and reliable solution for marine biologists and conservationists in species identification and environmental monitoring.

The authors investigate the ability of machine learning models to developing new drug-like molecules by learning desired chemical properties versus simply generating molecules that similar to those in the training set.

In this study, the authors hypothesized that closed-circuit television images could be stored with improved resolution by using enhanced deep residual (EDSR) networks.