化学化合物抗焦虑活性的多目标神经网络模型,使用多个对接能量光谱的相关卷积
P M Vassiliev1, M A Perfilev1, A V Golubeva1
1Volgograd State Medical University, Volgograd, Russia.
Biomeditsinskaia khimiia
|December 24, 2024
概括
人工智能方法加速了新抗焦虑物质的发现. 一个新的多目标模型能够高准确度地预测复合活性,帮助寻找有效的焦虑症治疗方法.
科学领域:
- 生物信息学是一种生物信息学.
- 计算药理学计算药理学
- 人工智能在药物发现中的作用
背景情况:
- 焦虑症是普遍存在的全球健康问题,需要新的药理疗法.
- 开发新的抗焦虑物质对于有效的心理健康管理至关重要.
- 人工智能 (AI) 为加速药物发现提供了有希望的方法.
研究的目的:
- 构建一个多目标人工智能模型,根据化合物对点蛋白的亲和力预测抗焦虑活性.
- 利用人工神经网络和分子对接来识别新型抗焦虑药物候选药物.
主要方法:
- 开发了537种已知的焦虑解消化合物及其3D模型的训练套件.
- 确定了22个相关的生物点,并对化合物进行了整体分子对接.
- 利用对接能量光谱和人工多层感知神经网络的相关联卷积来构建预测模型.
主要成果:
- 构建了一个多目标模型,将抗焦虑活性与对接光谱中的22个参数相关联.
- 实现了高预测性能,精度 (Acc) 为91.2%,接收器操作特征曲线 (AUCROC) 下的面积为94.4%.
- 证明了统计学上显著的结果 (p < 1×10−15),验证了模型的有效性.
结论:
- 开发的AI模型准确地预测了抗焦虑活性,大大推动了该领域的药物发现.
- 这种计算方法有助于识别用于治疗焦虑症的新化学化合物.
- 该模型目前用于发现具有强烈抗焦虑作用的新物质.
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