顾问:一个开源工具适用性域定义和优化在分子预测建模的分子预测建模
Lisa Piazza1, Clarissa Poles2,3, Giulia Bononi1
1Department of Pharmacy, University of Pisa, Via Bonanno 6, 56126 Pisa, Italy.
Journal of chemical information and modeling
|October 13, 2025
概括
对in silico化学安全模型的适用性域 (AD) 方法进行了基准测试. 开发了一个名为ADVISOR的新型,可适应的工具,以提高模型可靠性和监管合规性.
科学领域:
- 计算毒理学计算毒理学
- 化学信息学 化学信息学
- 监管科学是一种监管科学.
背景情况:
- 适用性域 (AD) 对于可靠的in silico化学安全评估至关重要.
- 目前的通用AD策略缺乏具体性,限制了科学稳定性和监管信任.
- 现有的方法经常使用专有工具,阻碍了透明度和适应性.
研究的目的:
- 系统地对现有的适用性域 (AD) 方法进行回归模型的基准测试.
- 通过使用开源工具优化监管认可的方法来解决当前AD策略的局限性.
- 为适应性AD评估开发一种新的模块化工具 (ADvisor).
主要方法:
- 在符合经合组织标准的回归模型上对已建立的AD方法进行比较.
- 使用开源软件重新实施和优化监管所接受的AD方法.
- 开发ADvisor,这是一个用于评估和比较AD策略的模块化工具.
主要成果:
- 优化的AD方法表现出强大的预测能力,优于传统的QSAR方法.
- 重新实施的方法显示了增强的灵活性,可重复性和预测准确性.
- 在所有测试的场景中,没有一个单一的AD策略被证明是普遍优越的.
结论:
- 适应模型的AD评估对于强大的in silico安全评估至关重要.
- 顾问提供灵活,透明和广泛适用的解决方案,用于选择适当的AD策略.
- 开发的工具促进化学安全评估的科学严谨性和监管合规性.
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