exaScreen

exaScreen is our cutting-edge virtual screening software that expertly navigates ultra-large synthesizable chemical libraries. exaScreen utilizes advanced chemotype-agnostic descriptors to identify new, diverse, synthesizable, and purchasable hits.

Platform compatibility: On Windos and Mac, it is necessary to have Pharmacelera-API running. On Linux, it can work with or without API running (different options will appear if API is running or not).

Options

Input Settings

Path to library file: Select the column from previous node that contains the path to the file.
Path to reference file: Select the column from previous node that contains the path to the file.
URI: IP address where the Pharmacelera API is running. Default is http://localhost (local execution).
PORT: Port to access Pharmacelera API (Default 8080).
License path: Use this option to indicate the path to the license file. To run the Virtual Screening Node is necessary to have a valid license file to allow you to run simulations. To obtain a valid license file, please, contact Pharmacelera (contact@pharmacelera.com).

Output Settings

Number of enumerated molecules

Number of enumerated molecules in de_novo_molecules.sdf and de_novo_molecules.smi files

Working Directory

Working directory where screening files are stored. You can enter Windows, Linux or macOS paths.

When using API, a folder name output will be created. All API executions will be saved there with the output name given.

Windows: C:/PATH/TO/WORKDIR
Linux/MacOS: /PATH/TO/WORKDIR

Output Directory Name

Name of the folder that contains the outputs of the node.

When using API, a folder name output will be created. All API executions will be saved there with the output name given.

Input Ports

: Connect to Table Creator node containing library pha or pha.gz path to file.
: Connect to SDF Reader node containing SDF path (check Add column with source location in SDF Reader). You can also connect with Table Creator node, including the path to the file.

Output Ports

: List of ranked compounds in smiles format.
: List of ranked compounds in sdf format.

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Installation

To use this node in KNIME, install the extension Pharmacelera extensions from the below update site following our NodePit Product and Node Installation Guide:

v5.2

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

Plugin provider: Pharmacelera S.L.

Plugin version: 2023.12.2.202402081459

On NodePit since: 2024-02-09

Last update: 2024-04-29

KNIME versions: Since v5.2

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