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Oct, 2023
动态目标感知片段的药物发现
Drug Discovery with Dynamic Goal-aware Fragments
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Seul Lee, Seanie Lee, Sung Ju Hwang
TL;DR
通过目标感知片段提取、片段组装和片段修改等三个模块,GEAM分子生成框架在各种药物发现任务中有效地通过三个模块的生成循环来发现药物候选物。
Abstract
fragment-based drug discovery
is an effective strategy for discovering drug candidates in the vast chemical space, and has been widely employed in
molecular generative models
. However, many existing fragment extr
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