"智能阅读跨度 (iRA) " - - 一种基于阅读跨度的纳米颗粒毒性预测工具
1Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, 188 Raja S C Mullick Road, Kolkata 700032, India.
Computational and structural biotechnology journal
|July 28, 2025
概括
一个新的工具,智能阅读 (iRA),使用相似算法预测纳米粒子毒性. 这种计算方法有助于评估数据贫乏的纳米粒子的风险,改进现有模型.
科学领域:
- 纳米技术纳米技术
- 计算毒理学计算毒理学
- 化学信息学 化学信息学
背景情况:
- 纳米粒子 (NP) 具有独特的特性,可用于医学,传感器和化品等领域.
- 由于NP的小尺寸允许细胞透,人们对潜在的人类和环境健康风险表示担忧.
- 实验性NP毒性评估是昂贵的,在道德上具有挑战性,需要计算替代方案.
研究的目的:
- 引入一种基于Python的新工具,智能阅读交叉 (iRA),用于预测纳米粒子毒性.
- 为了实现基于相似性的横读预测,包括对对的相似性计算,横读优化和特征重要性分析.
- 提供一种计算方法,根据其毒性潜力来优先考虑数据贫乏的纳米粒子.
主要方法:
- 开发"智能阅读交叉 (iRA) "Python工具,使用基于相似性的阅读交叉算法.
- 基于分子描述符的对相似性计算的实施.
- 包括超参数调整的横读优化和预测驱动器的特征重要性分析.
- 使用三个小型纳米毒性数据集 (≤30个样本) 进行验证.
主要成果:
- 对于纳米粒子,iRA工具证明了准确的毒性终点预测.
- 双向相似性计算和特征重要性分析为预测机制提供了洞察力.
- 与之前报告的模型相比,外部验证指标在所有测试的数据集中显示出更好的性能.
- 该工具有效地优先考虑了数据较差的纳米粒子.
结论:
- 开发的基于相似性的交叉阅读方法对预测纳米颗粒毒性的有效.
- 该iRA工具提供了一个有价值的计算方法来评估纳米粒子的毒性潜力.
- 这种工具可以在各种应用中对纳米颗粒的风险评估和优先考虑方面发挥重要作用.
更多相关视频
16:02Demonstration of the Sequence Alignment to Predict Across Species Susceptibility Tool for Rapid Assessment of Protein Conservation
Published on: February 10, 2023
2.8K
04:53Author Spotlight: Advances in Evaluating Human Lung Epithelial Cells' Response to Metal-Organic Frameworks
Published on: May 26, 2023
1.3K
相关概念视频
RNA Interference
24.3K
RNA interference (RNAi) is a process in which a small non-coding RNA molecule blocks the post-transcriptional expression of a gene by binding to its messenger RNA (mRNA) and preventing the protein from being translated.
This process occurs naturally in cells, often through the activity of genomically-encoded microRNAs. Researchers can take advantage of this mechanism by introducing synthetic RNAs to deactivate specific genes for research or therapeutic purposes. For example, RNAi could be used...
This process occurs naturally in cells, often through the activity of genomically-encoded microRNAs. Researchers can take advantage of this mechanism by introducing synthetic RNAs to deactivate specific genes for research or therapeutic purposes. For example, RNAi could be used...
24.3K
Experimental RNAi
6.5K
RNA interference (RNAi) is a cellular mechanism that inhibits gene expression by suppressing its transcription or activating the RNA degradation process. The mechanism was discovered by Andrew Fire and Craig Mello in 1998 in plants. Today, it is observed in almost all eukaryotes, including protozoa, flies, nematodes, insects, parasites, and mammals. This precise cellular mechanism of gene silencing has been developed into a technique that provides an efficient way to identify and determine the...
6.5K
IR Spectrum
3.3K
When infrared (IR) radiation passes through a molecule, the bonds stretch or bend by absorbing the radiation. This absorption creates the molecule's absorption spectrum, which is the plot of its percentage transmittance versus wavenumber.
Transmittance is defined as the ratio of the radiant power passing through a sample to that from the radiation's source. Multiplying the transmittance by 100 gives the percent transmittance (%T), which varies between 100% (no absorption) and 0%...
Transmittance is defined as the ratio of the radiant power passing through a sample to that from the radiation's source. Multiplying the transmittance by 100 gives the percent transmittance (%T), which varies between 100% (no absorption) and 0%...
3.3K
IR Frequency Region: Fingerprint Region
2.1K
IR spectra are divided into two main regions: the diagnostic region and the fingerprint region. The diagnostic region of the spectrum lies above 1500 cm−1. The absorptions resulting from single-bond vibrations of the N–H, C–H, and O–H stretch at higher wavenumbers and appear on the left side of the spectrum. The stretching absorptions of the C≡C and C≡N occur between 2100–2300 cm−1. In contrast, those arising from stretching absorptions of the...
2.1K
iChip
105
The cultivation of environmental microorganisms has long been hindered by the inability to replicate complex native conditions in vitro. The isolation chip (iChip) addresses this limitation by facilitating the growth of previously uncultivable microorganisms through in situ incubation. Designed for high-throughput microbial cultivation, the iChip comprises hundreds of microchambers, each capable of housing a single microbial cell. These microchambers are loaded with a mixture of molten agar and...
105
