OrbiTox:一个用于NAM的可视化平台,以及对多域数据的跨读探索
Austin Ross1, Vijay Gombar1, Alexander Sedykh1
1Sciome LLC, Research Triangle Park, NC, United States.
Frontiers in pharmacology
|December 17, 2025
概括
OrbiTox将各种化学数据集成到一个3D平台中,包括体外和体内研究. 该工具通过整合数据来进行可靠的化学安全评估,帮助下一代风险评估 (NGRA).
科学领域:
- 毒理学和化学安全
- 计算生物学 计算生物学
- 数据科学数据科学数据科学
背景情况:
- 下一代风险评估 (NGRA) 需要整合来自体外和体内研究的各种机制数据.
- 目前的数据聚合工具不足以在化学安全评估中导航不同的数据集.
- 需要采用统一的方法来结合多个数据流,以形成一个连贯的证据权重案例.
研究的目的:
- 开发OrbiTox,一个用于整合和可视化复杂化学数据的平台.
- 通过整合各种数据领域来支持全面的化学评估.
- 为了促进数据驱动的化学安全评估.
主要方法:
- 将数百万个数据点 (化学性质,基因,途径,生物活性) 整合到一个3D可视化平台中.
- 纳入数百种定量结构-活动关系 (QSAR) 模型以填补差距.
- 通过检索具有类似结构和代谢资料的数据丰富的化学类型来促进交叉阅读.
主要成果:
- OrbiTox提供了一个直观和交互式3D平台,用于导航集成的化学数据.
- 该平台支持使用QSAR模型对关键终点进行强有力的填补差距.
- 欧比托克斯可以有效地检索化学类比物,以便进行交叉阅读评估.
结论:
- OrbiTox将实验数据和预测模型统一在一个用户友好的界面中.
- 该平台解决了化学安全评估中有效工具的需求.
- 在监管评估中,OrbiTox促进了数据驱动的决策.
相关概念视频
Two-Dimensional (2D) NMR: Overview
1.4K
The 1D NMR spectrum of large and complex molecules like natural products has complicated splitting patterns and overlapping signals, which can be easily interpreted using 2-dimensional (2D) NMR. Unlike 1D NMR, 2D NMR has two frequency axes that provide the coupling information between the nucleus A and nucleus B in a molecule. The process from which 2D spectra are obtained has four steps.
The first step is the preparation period, during which nucleus A is excited with a radiofrequency pulse....
The first step is the preparation period, during which nucleus A is excited with a radiofrequency pulse....
1.4K
2D NMR: Homonuclear Correlation Spectroscopy (COSY)
1.9K
Homonuclear correlation spectroscopy, or COSY, is a 2-dimensional NMR technique that provides information about coupled protons. Typically, the geminal and vicinal coupling are observed. For example, consider the COSY spectrum of ethyl acetate, where its 1D proton NMR spectrum is plotted along the vertical and horizontal axes with their corresponding chemical shift scale. Three spots on the diagonal corresponding to the three peaks in the 1D proton spectrum are called diagonal peaks. The COSY...
1.9K
Two-Dimensional Microscopy in Microbiology
1.0K
Two-dimensional (2D) microscopy encompasses a range of optical techniques that capture images within a single focal plane, offering detailed representations of microscopic structures. These techniques are essential in biological and medical research, enabling the visualization of cellular and subcellular structures with different levels of contrast and specificity.There are several major types of 2D microscopy, each with strengths and applications.Bright-Field MicroscopyBright-field microscopy...
1.0K
2D NMR: Overview of Homonuclear Correlation Techniques
592
Homonuclear correlation spectroscopy (COSY) is a powerful technique used in Nuclear Magnetic Resonance (NMR) spectroscopy to study the correlations between nuclei of the same type within a molecule. It provides information about scalar couplings between adjacent nuclei, which helps determine connectivity and structural information. There are several COSY variants, each with its unique strengths and experimental parameters.
COSY90 is the standard two-dimensional (2D) COSY experiment that...
COSY90 is the standard two-dimensional (2D) COSY experiment that...
592
Applications Of NMR In Biology
4.4K
Nuclear magnetic resonance (NMR) spectroscopy is a very valuable analytical technique for researchers. It has been used for more than 50 years as an analytical tool. F. Bloch and E. Purcell formulated NMR in 1946 and won the 1952 Nobel Prize in Physics for their work. Biological macromolecules such as proteins, nucleic acids, lipids, and organic molecules including pharmaceutical compounds, can be studied using this versatile tool that exploits the magnetic properties of certain nuclei.
4.4K
Proteomics
9.2K
A proteome is the entire set of proteins that a cell type produces. We can study proteomes using the knowledge of genomes because genes code for mRNAs, and the mRNAs encode proteins. Although mRNA analysis is a step in the right direction, not all mRNAs are translated into proteins.
Proteomics is the study of proteomes' function. It involves the large-scale systematic study of the proteome to denote the protein complement expressed by a genome. Scientist Mark Wilkins coined the term...
Proteomics is the study of proteomes' function. It involves the large-scale systematic study of the proteome to denote the protein complement expressed by a genome. Scientist Mark Wilkins coined the term...
9.2K


