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相关概念视频

M-Cdk Drives Transition Into Mitosis02:15

M-Cdk Drives Transition Into Mitosis

6.2K
Checkpoints throughout the cell cycle serve as safeguards and gatekeepers, allowing the cell cycle to progress in favorable conditions and slow or halt it in problematic ones. This regulation is known as the cell cycle control system.
Cyclin-dependent kinases, or Cdks, work in concert with cyclins to control cell cycle transitions. M-Cdk, a complex of Cdk1 bound to M cyclin, is a well-known example of this coordinated control that drives the transition from the G2 to the M phase.
M cyclin...
6.2K
Inhibition of Cdk Activity02:34

Inhibition of Cdk Activity

5.5K
The orderly progression of the cell cycle depends on the activation of Cdk protein by binding to its cyclin partner. However, the cell cycle must be restricted when undergoing abnormal changes. Most cancers correlate to the deregulated cell cycle, and since Cdks are a central component of the cell cycle, Cdk inhibitors are extensively studied to develop anticancer agents. For instance, cyclin D associates with several Cdks, such as Cdk 4/6, to form an active complex. The cyclin D-Cdk4/6 complex...
5.5K
Positive Regulator Molecules02:39

Positive Regulator Molecules

6.4K
Mitotic cell division results in daughter cells that exactly resemble the parent cell. However, errors in the DNA replication or distribution of genetic material may lead to genetic mutations that may be passed down to every new cell formed from the resulting abnormal cell. Propagation of such mutant cells is restricted through checkpoint mechanisms present at different stages of the cell cycle. These checkpoints involve regulator molecules that either promote or demote cell cycle events.
6.4K
Anaphase Promoting Complex00:50

Anaphase Promoting Complex

3.3K
The stepwise destruction of specific proteins is necessary for the progression and completion of the cell cycle. Such proteins are ubiquitinated by ubiquitin ligases and then subsequently destroyed by the proteasome. The SCF (Skp1/Cullin/F-box) and the anaphase-promoting complex (APC) are two important ubiquitin ligases involved in cell cycle progression. While SCF is active throughout the cell cycle, APC gets activated during metaphase to anaphase transition. Cdc20 or Cdh1 binds to APC and...
3.3K
The Spindle Assembly Checkpoint02:19

The Spindle Assembly Checkpoint

3.6K
The spindle assembly checkpoint is a molecular surveillance mechanism ensuring the fidelity of chromosome segregation during anaphase. The checkpoint monitors the completion of all the prerequisite steps before chromosome segregation to determine whether the segregation process should proceed or be delayed.
Many proteins function together to control the spindle assembly checkpoint. Mutations affecting these proteins may allow cells to proceed into anaphase prematurely, resulting in the...
3.6K
Separation of Sister Chromatids02:17

Separation of Sister Chromatids

4.3K
At the transition from prophase to metaphase, there is a reduction in cohesion along the chromosomal arms, resulting in the resolution of sister chromatids. However, residual cohesin connections remain to hold the sister chromatids together until the transition from metaphase to anaphase. The residual connection prevents any premature separation of sister chromatids, blocking the risks of aneuploidy within the daughter cells.
At the onset of anaphase, separase, a proteolytic enzyme, is...
4.3K

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相关实验视频

Updated: Jan 6, 2026

Development of Inhibitors of Protein-protein Interactions through REPLACE: Application to the Design and Development Non-ATP Competitive CDK Inhibitors
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Development of Inhibitors of Protein-protein Interactions through REPLACE: Application to the Design and Development Non-ATP Competitive CDK Inhibitors

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CDK7作为对接屏幕的目标

Walter Filgueira de Azevedo1

  • 1Department of Physics, Institute of Exact Sciences, Federal University of Alfenas, Alfenas, MG, Brazil.

Methods in molecular biology (Clifton, N.J.)
|October 11, 2025
PubMed
概括

莫莱格罗虚拟Docker和莫莱格罗数据建模器集成机器学习用于药物发现. 使用回归模型的新工作流改善了对抗癌标如CDK7.7的结合亲和力的预测.

科学领域:

  • 计算化学是一种计算化学.
  • 结构生物学是结构生物学.
  • 药物发现 药物发现

背景情况:

  • 莫莱格罗虚拟对接器 (MVD) 便于进行分子对接模拟.
  • 机器学习 (ML) 模型可以通过预测结合亲和力来增强药物发现.
  • 循环素依赖性激酶7 (CDK7) 是抗癌药物开发的关键目标.

研究的目的:

  • 开发和验证用于分子对接和基于ML的结合亲和力预测的集成计算工作流.
  • 评估针对性回归模型与CDK7.7的标准MVD评分函数的性能.

主要方法:

  • 使用了Molegro虚拟Docker (MVD) 进行对接模拟,以及用于ML建模的Molegro数据建模器 (MDM).
  • 集成的MVD和MDM使用Jupyter笔记本来合并结构和绑定数据.
  • 开发了使用能量术语,评分函数和连接体描述符作为特征的回归模型.

主要成果:

  • 集成的工作流成功执行了对接模拟和构建回归模型.
  • 针对CDK7结合亲和度预测的有针对性的回归模型,与MVD Rerank得分相比,表现优越.
  • 工作流可适应任何蛋白质点,可获得结构和结合数据.
关键词:
人工智能的人工智能是人工智能.循环素依赖性激酶7 7深度学习是一种深度学习.机器学习是机器学习.莫莱格罗虚拟码头 虚拟码头神经网络的神经网络评分功能的空间空间.

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Identification of Kinase-substrate Pairs Using High Throughput Screening
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Identification of Kinase-substrate Pairs Using High Throughput Screening

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相关实验视频

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Identification of Cyclin-dependent Kinase 1 Specific Phosphorylation Sites by an In Vitro Kinase Assay
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Identification of Kinase-substrate Pairs Using High Throughput Screening
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Identification of Kinase-substrate Pairs Using High Throughput Screening

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结论:

  • 开发的工作流提供了一种强大的方法,通过准确的结合亲和力预测来增强药物发现.
  • 基于ML的回归模型可以在预测药物向相互作用方面超过经典的评分函数.
  • 该研究为计算药物发现研究提供了可重现的框架和可访问的数据集.