评估蛋白质的混乱游戏表示,用于机器学习模型中的应用:预测抗体亲和力和特异性作为一个案例研究
Andrea Arsiccio1, Lorenzo Stratta2, Tim Menzen3
1Coriolis Pharma, Fraunhoferstrasse 18 b, 82152, Martinsried, Germany. Andrea.Arsiccio@coriolis-pharma.com.
Journal of molecular modeling
|November 16, 2023
概括
混沌游戏表示,当与卷积神经网络相结合时,为机器学习模型中表现生物序列提供了一个可行的替代方案,实现与现有方法相比的准确性.
科学领域:
- 计算生物学 计算生物学
- 机器学习在药物发现中的作用
背景情况:
- 机器学习 (ML) 对于治疗分子的选择,配方和稳定性预测至关重要.
- 机器学习模型需要高质量的数据,需要新的特色化策略.
- 混沌游戏算法,用于分数生成,被探索为生物序列表示.
研究的目的:
- 评估"混乱游戏"表示作为机器学习模型的输入数据.
- 评估混沌游戏表示在预测生物序列属性的表现.
- 探索其在抗体优化中的实用性.
主要方法:
- 在Python中实现混乱游戏算法,以生成蛋白质序列的碎形和扩展表示.
- 使用TensorFlow和Keras的卷积神经网络 (CNN) 来处理这些表示.
- 将该方法应用于针对抗体emibetuzumab优化的数据集.
主要成果:
- 混沌游戏表示和CNN的组合实现了与其他ML方法相比的准确性.
- 展示了混沌游戏表现在生物序列特色化中的潜力.
- 展示了其在协同优化抗体亲和力和非特异性结合中的应用.
结论:
- 混沌游戏表示是生物序列的ML模型现有特色化策略的有效替代方案.
- 这种方法可以帮助选择和优化治疗分子.
- 该方法显示了改善药物发现和开发过程的前景.
相关概念视频
Protein Networks
4.0K
An organism can have thousands of different proteins, and these proteins must cooperate to ensure the health of an organism. Proteins bind to other proteins and form complexes to carry out their functions. Many proteins interact with multiple other proteins creating a complex network of protein interactions.
These interactions can be represented through maps depicting protein-protein interaction networks, represented as nodes and edges. Nodes are circles that are representative of a protein,...
These interactions can be represented through maps depicting protein-protein interaction networks, represented as nodes and edges. Nodes are circles that are representative of a protein,...
4.0K
Protein-protein Interfaces
12.5K
Many proteins form complexes to carry out their functions, making protein-protein interactions (PPIs) essential for an organism's survival. Most PPIs are stabilized by numerous weak noncovalent chemical forces. The physical shape of the interfaces determines the way two proteins interact. Many globular proteins have closely-matching shapes on their surfaces, which form a large number of weak bonds. Additionally, many PPIs occur between two helices or between a surface cleft and a...
12.5K
Protein Organization
6.5K
Proteins are polymers of amino acid residues. They are versatile and responsible for different cellular functions, including DNA replication, molecular transport, catalysis, and structural support. Proteins have a hierarchical structure comprising at least three levels of organization: primary, secondary, and tertiary structure. Some large proteins have a quaternary structure where individual protein subunits are linked together.
The primary structure of a protein is its amino acid sequence....
The primary structure of a protein is its amino acid sequence....
6.5K
Antibody Structure
60.2K
Overview
Antibodies, also known as immunoglobulins (Ig), are essential players of the adaptive immune system. These antigen-binding proteins are produced by B cells and make up 20 percent of the total blood plasma by weight. In mammals, antibodies fall into five different classes, which each elicits a different biological response upon antigen binding.
The Y-Shaped Structure of Antibodies Consists of Four Polypeptide Chains
Antibodies consist of four polypeptide chains: two identical heavy...
Antibodies, also known as immunoglobulins (Ig), are essential players of the adaptive immune system. These antigen-binding proteins are produced by B cells and make up 20 percent of the total blood plasma by weight. In mammals, antibodies fall into five different classes, which each elicits a different biological response upon antigen binding.
The Y-Shaped Structure of Antibodies Consists of Four Polypeptide Chains
Antibodies consist of four polypeptide chains: two identical heavy...
60.2K
Conserved Binding Sites
4.2K
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...
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...
4.2K
Antibody Structure and Classes
924
Antibodies, also known as immunoglobulins, are produced by B cells in response to foreign substances, such as bacteria and viruses. These proteins are critical for recognizing and neutralizing these substances, protecting the body from potential harm.
The basic structure of an antibody consists of four protein chains: two identical heavy chains and two identical light chains. These chains are held together by disulfide bonds and other non-covalent interactions, forming a Y-shaped structure.
The basic structure of an antibody consists of four protein chains: two identical heavy chains and two identical light chains. These chains are held together by disulfide bonds and other non-covalent interactions, forming a Y-shaped structure.
924


