相关实验视频

Updated: May 16, 2025

Demonstration of the Sequence Alignment to Predict Across Species Susceptibility Tool for Rapid Assessment of Protein Conservation

Demonstration of the Sequence Alignment to Predict Across Species Susceptibility Tool for Rapid Assessment of Protein Conservation

Published on: February 10, 2023

预测Tox24挑战数据中的晶氨酸结合亲和力的共识建模策略

Thalita Cirino¹, Luis Pinto², Mateusz Iwan³

¹Molecular Biotechnology and Health Sciences Department, University of Turin, Turin 10126, Italy.

Chemical research in toxicology

|May 15, 2025

概括

共识建模改进了对关键的甲状腺激素转运体 - - 转激素 (TTR) 的化学结合的预测. 这种方法提高了准确性,并确定了潜在的实验问题,有助于评估内分泌干扰.

科学领域:

计算毒理学计算毒理学
内分泌干扰干扰内分泌系统
药理学药理学是指药理学的学科.

背景情况:

晶氨酸 (TTR) 携带甲状腺激素,与其结合的化学物质可以破坏内分泌系统.
评估TTR结合亲和力对于识别潜在的内分泌干扰剂至关重要.

研究的目的:

评估用于预测TTR结合亲和力的计算建模策略.
评估个人和共识模型的性能和不确定性.

主要方法:

使用回归指标和适用性领域 (AD) 分析了1512种化合物.
通过从九个表现最佳的个体模型中平均预测,开发共识模型.
具有和没有AD约束的共识模型的比较.

主要成果:

共识模型的表现优于单个模型,在测试组中,较低的根平均平方误差 (RMSE) 为19.8%.
应用AD约束提高了个体模型的准确性,但对共识模型的影响有限.
鉴定的异常值表明潜在的实验文物或活动悬崖.

结论:

共识建模提高了预测性能,并解决了个别计算模型的局限性.
通过平均化协调不同的模型观点可以提高可靠性.
进一步的研究应该扩大化学空间覆盖范围,并完善实验数据.

更多相关视频

Transmembrane Domain Oligomerization Propensity determined by ToxR Assay

Transmembrane Domain Oligomerization Propensity determined by ToxR Assay

Published on: May 26, 2011

A Protocol for Computer-Based Protein Structure and Function Prediction

A Protocol for Computer-Based Protein Structure and Function Prediction

Published on: November 3, 2011

相关概念视频

The Equilibrium Binding Constant and Binding Strength

The Equilibrium Binding Constant and Binding Strength

The equilibrium binding constant (Kb) quantifies the strength of a protein-ligand interaction. Kb can be calculated as follows when the reaction is at equilibrium:

Conserved Binding Sites

Conserved Binding Sites

Many proteins’ biological role depends on their interactions with their ligands, small molecules that bind to specific locations on the protein known as ligand-binding sites. Ligand-binding sites are often conserved among homologous proteins as these sites are critical for protein function.
Binding sites are often located in large pockets, and if their location on a protein’s surface is unknown, it can be predicted using various approaches. The energetic method computationally...