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A Simple Framework for Collaborative Development of Predictive Models Trained on Proprietary Data

delete2025-11-01
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PRE
AI
P
Pablo Rodríguez-Belenguer
A
Alexander Amberg
F
Frank Bringezu
M
Markus Frericks
J
Jennifer Hemmerich
P
Peter Monecke
N
Nils Oberhauser
P
Panuwat Trairatphisan
M
Manuel Pastor *
DOI:10.1021/acs.jcim.5c02068delete
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摘要

摘要

En 中文
我们提出了一种简单的方法,该方法允许在不泄露训练序列结构机密性的前提下构建和共享预测模型。多个共享模型可用于构建集成模型,提供对化学空间的更好覆盖和优于原始模型的预测结果。该方法在一个合作项目中得到验证,其中四家制药和化工公司为AMES致突变性终点开发了预测模型,并共享这些模型以使用逻辑和机器学习算法构建集成模型。结果经过系统分析和比较,显示出预测质量的明显提升。该方法的优势在于执行简单,仅使用开源软件,并能够审计整个流程和交换文件,以确保公司设施内没有机密信息被导出。
Keyword:
QSAR

期刊

Journal of Chemical Information and Modeling 封面图
Journal of Chemical Information and Modeling
IF:
5.3
论文数:
9.1K
被引数:
4.0W

机构

B
BASF
学者数:
3.3K
论文数: 2.6K
被引数: 6
S
Sanofi (Germany)
学者数:
501
论文数: 375
被引数: 1.4K
N
Novartis
学者数:
1.8W
论文数: 9.5K
被引数: 2.9K
S
Sanofi-Aventis
学者数:
9.8K
论文数: 6.0K
被引数: 35
P
Pompeu Fabra University
学者数:
9.3K
论文数: 6.8K
被引数: 11
H
Hospital del Mar Research Institute
学者数:
9.5K
论文数: 6.0K
被引数: 4.3K
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