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.
Read More...Evaluating the feasibility of SMILES-based autoencoders for drug discovery
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.
Read More...Photometric analysis and light curve modeling of apparent transient 2020pni
Supernovas are powerful explosions that result from gravitational collapse of a massive star. Using photometric analysis Arora et al. set out to investigate whether 2020pni (located in galaxy UGC 9684) was a supernova. They were ultimately able to identify 2020pni as a Type II-L supernova and determine it's distance from earth.
Read More...Preliminary investigation of Allosauroidea facial integument and the evolution of theropod facial armor
The facial integument, or external skin tissues, were assessed on set of dinosaurs from the Allosauroidea clade to test whether dermal patterns served specific functions.
Read More...Access to public parks, drinking fountains, and clean public drinking water in the Bay Area is not driven by income
Access to green space—an area of grass, trees, or other vegetation set apart for recreational or aesthetic purposes in an urban environment—and clean drinking water can be unequally distributed in urban spaces, which are often associated with income inequality. Little is known about public drinking water and green space inequities in the Bay Area. For our study, we sought to understand how public park access, drinking fountain access, and the quality of public drinking water differ across income brackets in the Bay Area. Though we observed smaller-scale instances of inequalities, in the park distribution in the Bay Area as a whole, and in the Southern Bay’s water quality and park distribution, our results indicate that other factors could be influencing water quality, and park and fountain access in the Bay Area.
Read More...Ant Colony Optimization Algorithms with Multiple Simulated Colonies Offer Potential Advantages for Solving the Traveling Salesman Problem and, by Extension, Other Optimization Problems
Ant colony optimization algorithms simulate ants moving from point to point on a graph and coordinate their actions, similar to ants laying down pheromones to strengthen a path as it is used more frequently. These ACO algorithms can be applied to the classic traveling salesman problem, which aims to determine the lowest-cost path through a given set of points on a graph. In this study, a novel multiple-colony system was developed that uses multiple simulated ant colonies to generate improved solutions to the traveling salesman problem.
Read More...Development of a novel machine learning platform to identify structural trends among NNRTI HIV-1 reverse transcriptase inhibitors
With advancements in machine learning a large data scale, high throughput virtual screening has become a more attractive method for screening drug candidates. This study compared the accuracy of molecular descriptors from two cheminformatics Mordred and PaDEL, software libraries, in characterizing the chemo-structural composition of 53 compounds from the non-nucleoside reverse transcriptase inhibitors (NNRTI) class. The classification model built with the filtered set of descriptors from Mordred was superior to the model using PaDEL descriptors. This approach can accelerate the identification of hit compounds and improve the efficiency of the drug discovery pipeline.
Read More...Indoor near-field target detection characteristics under radio and radar joint operation at 2.4 GHz ISM band
In our modern age, the burgeoning use of radios and radars has resulted in competition for electromagnetic spectrum resources. With recent research highlighting solutions to radio and radar mutual interference, there is a desperate need for a cost-effective configuration that permits a radar-radio joint system. In this study, the authors have set out to determine the feasibility of using single-tone continuous-wave radars in a radar-joint system. With this system, they aim to facilitate cost-effective near-field target detection by way of the popularized 2.4-GHz industrial, scientific, and medical (ISM) band.
Read More...Decolorization of textile dyes by edible white rot fungi
As fast fashion explodes in popularity, the fashion industry remains one of the most prominent industries responsible for pollution. This pollution includes a lack of treatment for textile dyes that remain toxic or carcinogenic as they persist in wastewater. To resolve this, the authors of this study set out to determine the efficacy of using edible white rot fungi for cell-based biodegradation of textile dyes into harmless chemicals. This method takes advantage of fungi found in excess from the fungi industry, decreasing food waste while addressing textile waste in tandem.
Read More...Examining effects of E. muscae on olfactory function in D. melanogaster
In this article, the authors investigate the effects of fungus E. muscae on fruit fly behavior. More specifically, they investigate whether this fungus affects olfaction. Their findings contribute to a broader set of studies seeking to understand how host's central nervous systems can be affected by infections.
Read More...High-throughput virtual screening of novel dihydropyrimidine monastrol analogs reveals robust structure-activity relationship to kinesin Eg5 binding thermodynamics
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.
Read More...