IconWhichCyp 1.20 ×

SMARTCyp-Node extension for KNIME Workbench version 1.1.2.v201708101434 by Lhasa Limited

Predicts binding to Cyp isophorms: 1A2, 2C9, 2C19, 2D6 and 3A4.
Interpretation of predictions taken from WhichCyp details

Binder{isophorm}: Value of 1 indicates likely to bind

Atom highlighting: highlight the fragment which was most significant in the model's decision to predict it as binding or non-binding.

Sensitivity warning: This means that the molecule is different enough from the training data that we are uncertain about the model's applicability.

Options

Structure
A column which can provide a structure for the CDK Adapter

Image settings

Width
The width of the result render
Height
The height of the result render
Image format
Options available for rendering PNG and SVG cells using the CDK Depict functionality
Colour
The colour to use for all site highlights (regardless of rank).
Use sensitivity for colouring
If checked the highlight will override with gray if the sensitivity warning is set
Label colour
The colour for the label (if any is added)

Input Ports

A table containing at least 1 column compatible with a CDK adapter (Smiles, Mol, SDF, CDK...)

Output Ports

Predictions in the form of highlighted structures and IntCells (Binding (1/0), Warnings(count), Missing signature (count)

Best Friends (Incoming)

Best Friends (Outgoing)

Update Site

To use this node in KNIME, install SMARTCyp-Node extension for KNIME Workbench from the following update site:

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