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希尔伯特曲线辅助结构嵌入方法

Gergely Zahoránszky-Kőhalmi¹, Kanny K Wan², Alexander G Godfrey²

¹National Center for Advancing Translational Sciences (NCATS/NIH), 9800 Medical Center Dr., Rockville, MD, 20850, USA. gergely.zahoranszky-kohalmi@nih.gov.

Journal of cheminformatics

|July 29, 2024

概括

希尔伯特曲线辅助空间嵌入 (HCASE) 方法为化学空间的可视化提供了一种新的方法,为药物化学家直观地组织化合物. 这种方法使用伪希尔伯特曲线来创建强大的和可解释的化学嵌入.

科学领域:

计算化学是一种计算化学.
化学信息学化学信息学
药物发现药物发现

背景情况:

化学空间嵌入方法对于研究中的维度缩小,聚类和可视化至关重要.
当前的方法通常会产生难以解释和易于重新排列的地图.
这些局限性阻碍了药物化学家对结构-性质关系的洞察力.

研究的目的:

引入希尔伯特曲线辅助空间嵌入 (HCASE) 方法,用于创建直观的化学空间地图.
开发一种与药物化学家的推理和逻辑一致的嵌入策略.
为了生成化学化合物关系的强大和可解释的可视化.

主要方法:

化学空间是使用参考支架定义的,由支架-密钥算法进行排序.
脚手架被映射到一条直线上,然后折叠成一个二维空间,形成一个伪希尔伯特曲线.
复合嵌入是通过在伪希尔伯特曲线上找到最近的参考支架来实现的.

主要成果:

通过HCASE方法,根据药用化学原理生成化学空间地图.
使用DrugBank,CANVASS和ChEMBL数据库的实验证明了该方法的特性.
由此产生的嵌入式被证明是强大的和直观的.

结论:

HCASE方法为化学空间嵌入提供了一种新且具有先例的方法.
它使用希尔伯特曲线,并与药物化学家逻辑对齐,提高了可解释性.
这种方法有可能提高对药物发现中的化学关系的理解.

关键词:

化学空间嵌入式嵌入式集群集成是指集群集成.缩小尺寸的缩小方式在 HCASE 案例中希尔伯特曲线是一个曲线.脚手架的钥匙 - 脚手架的钥匙

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