基于机器学习的药物设计,用于识别胺酸酶抑制剂作为潜在的抗Mycobacterium结核病抗药物
Muhammad Shahab1, Muhammad Danial2, Xiuyuan Duan1
1State Key Laboratories of Chemical Resources Engineering Beijing University of Chemical Technology, Beijing, China.
Journal of biomolecular structure & dynamics
|May 26, 2023
概括
机器学习模型发现了潜在的新药物来对抗抗生素耐药的Mycobacterium结核病 (Mtb). 这些计算方法快速选化合物,为结核病药物发现提供了更快的方法.
科学领域:
- 计算化学是一种计算化学.
- 药物发现 药物发现
- 微生物学 微生物学
背景情况:
- 抗生素耐药的Mycobacterium结核病 (Mtb) 构成了严重的全球健康威胁,增加了发病率和死亡率.
- 结核病治疗受到有限的药物选择和漫长而昂贵的药物开发过程的阻碍.
研究的目的:
- 为了利用机器学习快速虚拟选化合物对Mtb.
- 为了识别胺基酸酶的新型抑制剂,这是Mtb的一个关键目标.
主要方法:
- 在一个由307个化合物组成的BindingDB数据集上训练了机器学习模型 (SVM,k-NN,RF,GNB).
- 在136,564个化合物的外部ZINC数据集上验证了模型.
- 对得分最高的化合物进行了分子对接和100n动态模拟.
主要成果:
- 在将化合物分类为活性或无活性对胺基酸酶时,获得了87.2%的准确性.
- 与参考化合物相比,确定了前三种具有增强稳定性和紧性的候选药物.
- 预测的命中证明了抑制胺酸酶过度表达的潜力.
结论:
- 机器学习提供了一种有效的策略,可以加速发现抗结核药物的发现.
- 这些已识别的化合物显示出开发抗药性结核病新疗法的前景.
- 这种方法可以显著减少与药物发现相关的时间和成本.
相关概念视频
Pulmonary Tuberculosis V
219
Medical management of tuberculosis (TB) patients involves a comprehensive approach that includes diagnosis, treatment, and monitoring. The specific strategies can vary depending on the type of tuberculosis (latent or active), the patient's overall health status, and other considerations.
Latent tuberculosis infection occurs when TB bacteria are present in a person's body, but are not causing illness or symptoms. It is not contagious, and preventive treatment is crucial to avoid the...
Latent tuberculosis infection occurs when TB bacteria are present in a person's body, but are not causing illness or symptoms. It is not contagious, and preventive treatment is crucial to avoid the...
219
Pulmonary Tuberculosis IV
182
Tuberculosis, more commonly referred to as TB, is an infectious disease stemming from Mycobacterium tuberculosis. While it primarily impacts the lungs, TB can also affect other body areas. Given its severity and global impact, timely and accurate diagnosis is crucial for controlling its spread and improving patient outcomes.
Several diagnostic approaches are used to detect TB. The conventional method is the Tuberculin Skin Test (TST), also known as the Mantoux test. However, this method has...
Several diagnostic approaches are used to detect TB. The conventional method is the Tuberculin Skin Test (TST), also known as the Mantoux test. However, this method has...
182


