LIGSIFT

LIGSIFT is an open-source ligand structure alignment and virtual screening algorithm that uses Gaussian molecular shape overlay and a size-independent scoring function for efficient virtual screening based on the statistical significance of the score. The algorithm was tested against 40 protein targets and evaluated using the area under the ROC curve (AUC), Enrichment Factor (EF), and Hit Rate (HR). LIGSIFT achieved an average AUC of 0.79, average EF values of 20.8, and a HR of 59% in the top 1% of the screened library.

Topic

Small molecules;Structure analysis;Medicinal chemistry

Detail

  • Operation: Alignment

  • Software interface: Command-line user interface

  • Language: C++

  • License: -

  • Cost: Free

  • Version name: -

  • Credit: The Division of General Medical Sciences of the National Institutes of Health.

  • Input: -

  • Output: -

  • Contact: jessica.forness@biology.gatech.edu

  • Collection: -

  • Maturity: -

Publications

  • LIGSIFT: an open-source tool for ligand structural alignment and virtual screening.
  • Roy A and Skolnick J. LIGSIFT: an open-source tool for ligand structural alignment and virtual screening. LIGSIFT: an open-source tool for ligand structural alignment and virtual screening. 2015; 31:539-44. doi: 10.1093/bioinformatics/btu692
  • https://doi.org/10.1093/bioinformatics/btu692
  • PMID: 25336501
  • PMC: PMC4325547

Download and documentation

    Currently not available or not maintained.

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