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Lipinski's Rule-of-Five

KNIME CDK Integration version 1.5.700.v202006231106 by KNIME GmbH, Konstanz and EMBL-EBI, Cambridge

The Rule of 5 got its name from the cutoff values for each of the four parameters that define the potential of a drug candidate for good absorption: all of these values are close to five or a multiple of five. The original definition, given by Christopher A. Lipinski, says that poor absorption (or permeation) is more likely when: the molecule has more than 5 H-bond donors and more than 10 H-bond acceptors, its molecular weight is over 500, and its LogP is over 5.

In addition to the four rules defined by Lipinski, the extended rule of five takes rotatable bond counts into account. This implementation considers a rotatable bond count greater than ten as rule violation.
Veber et al. (2002). Molecular properties that influence the oral bioavailability of drug candidates. Journal of Medicinal Chemistry, 45(12), 2615–23.

Options

CDK column
Select the column containing the molecular structure.

Input Ports

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Table containing molecular structure based on which the Rule-of-Five shall be computed

Output Ports

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As input but with one additional column containing the count of failures of the rule of five

Best Friends (Incoming)

Best Friends (Outgoing)

Workflows

Installation

To use this node in KNIME, install KNIME-CDK from the following update site:

KNIME 4.3

A zipped version of the software site can be downloaded here.

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