使用机器学习和QSAR模型,高通量预测PFAS与人肝脂肪酸结合蛋白的结合亲和关系,使用机器学习和QSAR模型
Yibo Jia1, Rouyi Wang1, Yumin Zhu1
1MOE Key Laboratory of Pollution Processes and Environmental Criteria, Tianjin Key Laboratory of Environmental Remediation and Pollution Control, College of Environmental Science and Engineering, Academy for Advanced Interdisciplinary Studies, Nankai University, Tianjin 300350, PR China.
预测和多醇基物质 (PFAS) 的肝脏积累潜力至关重要. 机器学习准确地预测了PFAS与肝脂肪酸结合蛋白 (Kd FABP) 的结合亲和力,有助于设计更安全的化学品.
科学领域:
- 环境化学环境化学
- 毒理学 毒理学 毒理学
- 计算化学计算化学
背景情况:
- 与人肝脂肪酸结合蛋白 (Kd FABP) 的结合亲和力对于评估动物肝脏中和多基物质 (PFAS) 积累至关重要.
- 测量Kd FABP对于许多PFAS是具有挑战性的,因为有限的商业标准.
研究的目的:
- 使用机器学习开发Kd FABP的预测模型.
- 为了确定影响PFAS结合亲和力的关键分子描述因素.
- 预测Kd FABP对于一组众多已知和人工智能生成的PFAS.
主要方法:
- 超过法用于测量44个PFAS标准和72个环境PFAS的Kd FABP.
- 机器学习回归算法,包括极端梯度增强,用于预测.
- 分析了内在的分子描述符,以确定影响结合亲和力的因素.
主要成果:
- 极端梯度增强回归在预测Kd FABP方面表现最好.
- 发现的关键分子描述器包括AATS0d,AATS8pe,VR1_A,ATSC1d和AATSC2Z.
- 该模型预测了9117个美国EPA列出的PFAS和76,216个人工智能生成的PFAS的KdFABP,确定了有利于结合的特定化学碎片.
结论:
- 机器学习有效地预测PFAS Kd FABP,克服了实验限制.
- 了解分子描述器有助于设计具有肝脏积累潜力降低的PFAS.
- 这项研究通过新的设计促进了对环境无害的PFAS的开发.
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