Journal of chemical information and modeling
Apr 26, 2023
Toxicity prediction is a critical step in the drug discovery process that helps identify and prioritize compounds with the greatest potential for safe and effective use in humans, while also reducing the risk of costly late-stage failures. It is esti...
Angewandte Chemie (International ed. in English)
Feb 6, 2023
Small molecule targeting of RNA has emerged as a new frontier in medicinal chemistry, but compared to the protein targeting literature our understanding of chemical matter that binds to RNA is limited. In this study, we reported Repository Of BInders...
The development of toxicity classification models using the ToxCast database has been extensively studied. Machine learning approaches are effective in identifying the bioactivity of untested chemicals. However, ToxCast assays differ in the amount of...
Machine learning models are widely applied to predict molecular properties or the biological activity of small molecules on a specific protein. Models can be integrated in a conformal prediction (CP) framework which adds a calibration step to estimat...
Multiplex assays of variant effect (MAVEs) are a family of methods that includes deep mutational scanning experiments on proteins and massively parallel reporter assays on gene regulatory sequences. Despite their increasing popularity, a general stra...
Data from manual healthspan assays of the nematode Caenorhabditis elegans (C. elegans) can be complex to quantify. The first attempts to quantify motor performance were done manually, using the so-called thrashing or body bends assay. Some laboratori...
Journal of agricultural and food chemistry
Dec 8, 2021
Positive outcomes in biochemical and biological assays of food compounds may appear due to the well-described capacity of some compounds to form colloidal aggregates that adsorb proteins, resulting in their denaturation and loss of function. This phe...
Bhas 42 cell transformation assay (CTA) has been used to estimate the carcinogenic potential of chemicals by exposing Bhas 42 cells to carcinogenic stimuli to form colonies, referred to as transformed foci, on the confluent monolayer. Transformed foc...
Quantifying the pathogenicity of protein variants in human disease-related genes would have a marked effect on clinical decisions, yet the overwhelming majority (over 98%) of these variants still have unknown consequences. In principle, computational...
Applied biochemistry and biotechnology
Oct 20, 2021
In vivo micronucleus assay is the widely used genotoxic test to determine the extent of chromosomal aberrations caused by the chemicals in human beings, which plays a significant role in the drug discovery paradigm. To reduce the uncertainties of the...
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