Performance Evaluation of 2D Fingerprint and 3D Shape Similarity Methods in Virtual Screening

@article{Hu2012PerformanceEO,
  title={Performance Evaluation of 2D Fingerprint and 3D Shape Similarity Methods in Virtual Screening},
  author={Guoping Hu and Guanglin Kuang and Wen Xiao and Weihua Li and Guixia Liu and Yun Tang},
  journal={Journal of chemical information and modeling},
  year={2012},
  volume={52 5},
  pages={1103-13}
}
Virtual screening (VS) can be accomplished in either ligand- or structure-based methods. In recent times, an increasing number of 2D fingerprint and 3D shape similarity methods have been used in ligand-based VS. To evaluate the performance of these ligand-based methods, retrospective VS was performed on a tailored directory of useful decoys (DUD). The VS performances of 14 2D fingerprints and four 3D shape similarity methods were compared. The results revealed that 2D fingerprints ECFP_2 and… CONTINUE READING
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