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Assessing small molecule conformational sampling methods in molecular docking

Qiancheng Xia1,2, Qiuyu Fu2, Cheng Shen2

  • 1Tsinghua Institute of Multidisciplinary Biomedical Research, Tsinghua University, Beijing, China.

Journal of Computational Chemistry
|October 30, 2024
PubMed

Keywords:
conformational samplingdockingenrichmentpose reproductionvirtual screening

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