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分子指纹可以在大型虚拟查中识别各种活性药物吗? (没有) (没有)

Vishwesh Venkatraman¹, Jeremiah Gaiser², Daphne Demekas³

¹Department of Chemistry, Norwegian University of Science and Technology, 7034 Trondheim, Norway.

Pharmaceuticals (Basel, Switzerland)

|August 29, 2024

概括

分子指纹在预测药物活性方面具有有限的价值. 需要新的计算方法来有效地从大型分子图书馆中识别强效药物候选者.

科学领域:

计算化学和化学信息学
小分子药物发现的发现.

背景情况:

大规模的虚拟选需要高效的分子表示.
分子指纹通常用于表示分子和预测性质.
指纹在识别生物活性分子方面的有效性需要进一步研究.

研究的目的:

评估标准分子指纹对预测类似分子活动的有用性.
评估指纹相似性在区分活性与非活性化合物的判别力.
为了探索指纹相似性和化合物功效之间的关系.

主要方法:

分析常用的分子指纹.
对指纹相似性的评估,以预测针对目标蛋白的活性.
在选的数据集中对缩和强度相关性的评估.

主要成果:

指纹相似性表明活性和非活性分子之间的区分能力较低.
虽然观察到一些活性分子的丰富,但数据集仍然以非活性化合物为主.
高相似性活性分子通常共享结构支架,建议列举作为替代方案.
指纹相似性与化合物强度无关,即使在活性分子中也是如此.

结论:

标准的分子指纹不足以可靠地预测类似的分子活性和功效.
这些发现强调了当前基于指纹的方法在大规模药物发现中的局限性.
开发新的分子表征对于提高生物活性分子的识别至关重要.

关键词:

药物查对药物进行查.分子指纹,分子指纹.寻找相似性的搜索

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