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Updated: Jun 1, 2026

Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin
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Published on: March 3, 2021

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量子辅助基于碎片的自动结构生成器 (QFASG) 用于小分子设计:一个体外研究

Sergei Evteev1, Yan Ivanenkov1, Ivan Semenov1

  • 1Insilico Medicine Hong Kong Ltd., Hong Kong, Hong Kong SAR, China.

Frontiers in chemistry
|April 18, 2024
PubMed
概括

一个新的量子辅助基于碎片的自动结构生成器 (QFASG) 算法成功设计了针对CAMKK2和ATM目标的新型低微分子抑制剂. 这种人工智能驱动的方法增强了自动化药物发现和基于虚拟片段的设计能力.

关键词:
这是一个ATMATMATM.这就是CAMKK2KK2计算机辅助药物设计这是一个de novo设计.基于碎片的药物设计.激酶抑制剂 激酶抑制剂分子建模分子建模一个XTB的XTB.

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Drug design is a dynamic field that involves discovering and developing new medications based on specific biological targets. This process heavily relies on structure-activity relationships (SAR) and quantitative structure-activity relationships (QSAR) to guide the design and optimization of efficient drugs.
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence its...