A Discussion of Measures of Enrichment in Virtual Screening: Comparing the Information Content of Descriptors with Increasing Levels of Sophistication

@article{Bender2005ADO,
  title={A Discussion of Measures of Enrichment in Virtual Screening: Comparing the Information Content of Descriptors with Increasing Levels of Sophistication},
  author={Andreas Bender and Robert C. Glen},
  journal={Journal of chemical information and modeling},
  year={2005},
  volume={45 5},
  pages={1369-75}
}
We have performed virtual screening using some very simple features, by employing the number of atoms per element as molecular descriptors but without regard to any structural information whatsoever. Surprisingly, these atom counts are able to outperform virtual-affinity-based fingerprints and Unity fingerprints in some activity classes. Although molecular weight and other biases were known in target-based virtual screening settings (docking), we report the effect of using very simple… CONTINUE READING