Obtaining and Running the Software

The FORECASTER and VIRTUAL CHEMIST Suites

The FORECASTER Suite (formerly known as the FITTED Suite) and the VIRTUAL CHEMIST Suite are distributed free to non-commercial organizations in return of bugs reporting and testing/validating studies.

In order to obtain any of these programs, we need to receive the license agreement (license[at]molecularforecaster.com) and the information form duly signed and complete. After we receive the signed license agreement, you will be granted the permissions to the privileged download section.

Academic license agreement.

When reporting results with our programs, please cite the related publications as described below

The FORECASTER Web Platform

For more information about licensing options, research contracts or to obtain an evaluation version of the FORECASTER Web Platform, please contact us.

You can test the webserver version from the demo page here.

Currently the platform is being moved to a new server and no novel access can be provided. Come back in the next few weeks for updates.

The H-TEQ Program

The H-TEQ program is freely available here. By downloading and using this program, you agree with the terms and conditions described here.

References

When reporting results with our programs, please cite the following publications

  • FITTED:
    • Moitessier N., Pottel J., Therrien E., Englebienne P., Liu Z., Tomberg A., Corbeil C.R. Medicinal Chemistry Projects Requiring Imaginative Structure-Based Drug Design Methods Acc. Chem. Res. (2016), 49 (9), 1646-1657 link

    • Corbeil C.R., Englebienne P., Moitessier N. Docking ligands into flexible and solvated macromolecules. 1. Development and validation of FITTED 1.0 J. Chem. Inf. Model. (2007), 47, 2, 435-449 link

    • Corbeil C.R., Moitessier N. Docking ligands into flexible and solvated macromolecules. 3. Impact of input ligand conformation, protein flexibility, and water molecules on the accuracy of docking programs J. Chem. Inf. Model. (2009), 49, 4, 997-1009 link

  • IMPACTS:
    • Campagna-Slater V., Pottel J., Therrien E., Cantin L.-D., Moitessier N. Development of a computational tool to rival experts in the prediction of sites of metabolism of xenobiotics by P450s J. Chem. Inf. Model. (2012), 52, 9, 2471-2483 link

  • FORECASTER and other tools (SELECT, REDUCE,...):
    • Therrien E., Englebienne P., Arrowsmith A.G., Mendoza-Sanchez R., Corbeil C.R., Weill N., Campagna-Slater V., Moitessier N. Integrating medicinal chemistry, organic/combinatorial chemistry, and computational chemistry for the discovery of selective estrogen receptor modulators with FORECASTER, a novel platform for drug discovery J. Chem. Inf. Model. (2012), 52, 1, 210-224 link

  • FIndERS and REACT2D:
    • Pottel J., Moitessier N. Customizable Generation of Synthetically Accessible, Local Chemical Subspaces J. Chem. Inf. Model. (2017), 2017, 57, 454-467. link

  • ACE:
    • Corbeil C.R., Thielges S., Schwartzentruber J.A., Moitessier N. Toward a computational tool predicting the stereochemical outcome of asymmetric reactions: Development and application of a rapid and accurate program based on organic principles Angew. Chem. Int. Ed. (2008), 47, 14, 2635-2638 link

  • MUTATE:
    • Pottel J., Moitessier N. Single-Point Mutation with a Rotamer Library Toolkit: Toward Protein Engineering J. Chem. Inf. Model. (2015), 55, 12, 2657-2671 link


  • H-TEQ:
    • Liu Z., Barigye S. J., Shahamat M., Labute P., Moitessier N. Atom Types Independent Molecular Mechanics Method for Predicting the Conformational Energy of Small Molecules J. Chem. Inf. Model. (2018), ASAP link


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Installation

    To install the Windows version, unzip the downloaded file. To launch the interface, open the folder and double-click on FrontEnd.jar (up to version 2017) or Forecaster-UI.jar (version 2018 to be released soon). Make sure Java Runtime Enviroment is installed before clicking on the jar file (see requirements below for versions). We suggest creating a shortcut for either FrontEnd.jar or Forecaster-UI.jar on your Desktop

    To install the Linux version, open a terminal window and execute the installation script with the following command (tcsh or bash):

    Forecaster@Linux:~$ ./install_forecasterXX.bin (XX = 32 or 64)

    The script will guide you through the installation process. The platform can be installed locally (user account) or in a system folder (must be root to run the script, do not use “sudo”). In order to be able to run the modules of the platform from the command line, you must edit your bashrc file to include the PATH to FORECASTER.

    To be added to the bashrc file:

    export FITTED=”your-installation-path/FORECASTER/”

    export PATH=”your-installation-path/FORECASTER/:\$PATH”

    To install the MAC OSX version, open a terminal window and execute the install script with the following command:

    mac$ ./install_forecasterX.bin

    The script will guide you through the installation process. The programs can be installed locally (user account) or in a system folder (must be root to run the script, do not use “sudo”). In order to be able to run the program from the command line, you need to provide the full (absolute) path to the executable.

    The programs can then be executed from any directory by typing the full path to the program (see section III.3.2) and the gui can be launched by typing the following command from a terminal window:

    mac$ java –jar /Front-end.jar

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System Requirements

Minimum requirements:

  • Windows 7/8/10
  • 4 GB of RAM
  • Java 1.6, 1.7 or 1.8 (Java Runtime Environment 8) for gui
  • Linux (32-bit and 64-bit architecture) and higher versions
  • 4 GB of RAM
  • Java 1.6 (latest version) for gui
  • Leopard 10.6 (64-bit architecture only) and higher versions
  • 4 GB of RAM
  • Java 1.6 (latest version) for gui
  • Xterm needs to be installed (XQuartz project)

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