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Virtual Screening Metrics

Erlwood Knime Open Source Cheminformatics version 3.3.0.v201701271213 by Erlwood

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)

Options

Activity column
Numerics column containing the true activity class. A compound is regarded as active if its respective property is above zero.
BEDROC alpha
The alpha parameter used to compute the RIE (Robust Initial Enhancement) and the BEDROC
% Enrichment Factor
The top X% of the ranked data is used to compute the enrichment of true actives in that part.

Input Ports

Table sorted with respect to the screening score (e.g. similarity)

Output Ports

VS Metrics

Best Friends (Incoming)

Best Friends (Outgoing)

Update Site

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