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Updated: Jul 16, 2025

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使用RDKit对DOCK6进行描述器驱动的de novo设计算法

Guilherme Duarte Ramos Matos1,2, Steven Pak3, Robert C Rizzo1,4,5

  • 1Department of Applied Mathematics & Statistics, Stony Brook University, Stony Brook, New York 11794, United States.

Journal of chemical information and modeling
|September 12, 2023
PubMed
概括

在DOCK6中,一个新的描述器驱动的De Novo (D3N) 策略使用RDKit来设计药物线索. 这种方法通过计算化学信息学描述符来指导分子构造,使得针对药物发现的化学空间探索成为可能.

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