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Virtual Screening Metrics

Community NodesErlwood NodesVirtual Screening
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Computes set of popular performance estimations for a virtual screening. The input is expect to be sorted according to the ranking criteria (performance estimate), such that the most promising compound is in the first row. The measure computed are the enrichment factor in the top X%, the area under the ROC curve (AUROC), the robust initial enhancement (RIE, Sheridan et al, JCICS, 2001, 41, 1395−1406) and the Boltzmann-enhanced discrimination of ROC (BEDROC, Truchon and Bayly, JCIM, 2007, 47 (2), pp 488–508)

Node details

Input ports
  1. Type: Table
    Query Input
    Table sorted with respect to the screening score (e.g. similarity)
Output ports
  1. Type: Table
    Metrics Output
    VS Metrics

Extension

The Virtual Screening Metrics node is part of this extension:

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