How accurate are DNA parentage tests? In this study, the authors hypothesized that current parentage tests are reliable if the analysis involves only one or a few families of yellow perch fish Perca flavescens. Their results suggest that DNA parentage tests are reliable as long as the right methods are used, since these tests involve only one family in most cases, and that the results from parentage analyses of large populations can only be used as a reference.

Molecules which bind to proteins that aggregate abnormally in neurodegenerative diseases could be promising drugs for these diseases. In this study, Zhang, Wu, Zhang, and Dang simulate the binding behavior of various molecules to screen for candidates which could be promising candidates for drug development.

In an effort to reduce the production of hazardous substances, green chemistry aims to make chemical processes more sustainable. One way to do so is changing solvents in chemical reactions. Here, authors assessed different “green” solvents on the oxidation of (-)-menthol to (-)-menthone using Fourier-transform infrared (FTIR) spectroscopy, optimizing the solvent system for this reaction.

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.

With molecular energy being an integral element to the study of molecules and molecular interactions, computational methods to determine molecular energy are used for the preservation of time and resources. However, these computational methods have high demand for computer resources, limiting their widespread feasibility. The authors of this study employed machine learning to address this disadvantage, utilizing neural networks trained on different representations of molecules to predict molecular properties without the requirement of computationally-intensive processing. In their findings, the authors determined the Feedforward Neural Network, trained by two separate models, as capable of predicting molecular energy with limited prediction error.

This study applies Taft linear free-energy relationships to study kinetic trends in the enzymatic hydrolysis of sterically hindered substrates.

Plant diseases can cause up to 50% crop yield loss for the popular tomato plant. A mobile device-based method to identify diseases from photos of symptomatic leaves via computer vision can be more effective due to its convenience and accessibility. To enable a practical mobile solution, a “shallow” convolutional neural networks (CNNs) with few layers, and thus low computational requirement but with high accuracy similar to the deep CNNs is needed. In this work, we explored if such a model was possible.

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.

Here, beginning from an initial interest in the possibility to use a computer to automatically solve a geometry diagram parser, the authors developed their own Fast Geometry Diagram Parser (FastGDP) that uses clustering and corner information. They compared their own methods to a more widely available, method, GeoSolver, finding their own to be an order of magnitude faster in most cases that they considered.

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.