催化的手工策划数据集用于水解的
Patrizia Janković1, Erik Otović2,3, Goran Mauša2,3
1University of Rijeka, Department of Biotechnology, Rijeka 51000, Croatia.
Data in brief
|June 29, 2023
概括
这个数据集详细介绍了催化,低成本的生物分子,催化反应. 它包括物理化学性质和SMILES表示,帮助开发下一代催化剂的机器学习模型.
科学领域:
- 生物化学和分子生物学
- 计算化学计算化学
背景情况:
- 催化是一种具有成本效益的生物分子,能够催化化学反应,如水解.
- 现有的文献包含了各种催化的信息,但需要一个精心策划的数据集来进行系统的分析和模型开发.
研究的目的:
- 编制和呈现一个全面的数据集的催化.
- 分析这些的物理化学特性和催化机制.
- 提供数据,包括SMILES表示,用于训练和验证机器学习模型.
主要方法:
- 文献审查以识别和收集催化的数据.
- 分析性质:序列长度,组成,净电荷,同电点,疏水性和自我组装倾向.
- 为每个序列生成SMILES (简化的分子输入线输入系统) 表示.
主要成果:
- 具有评估物理化学性质的催化的精选数据集.
- 为机器学习模型培训提供了SMILES表示.
- 该数据集有助于对新的预测模型进行基准测试.
结论:
- 该数据集是了解催化特性和机制的宝贵资源.
- 它可以开发和验证基于的催化剂的预测模型.
- 这项工作为设计下一代催化剂奠定了基础.
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