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.

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

As soon as a valid license agreement is submitted, you will receive the instructions to download the programs. The execution of the programs is controlled by a license file. This license ensures that the programs are used on the licensed computers only. Therefore, you first have to generate a machine_id.fitted file by using the machine_id program which is provided with the package. This file should then be sent by email to license[at]molecularforecaster.com. Using this file, our team will generate the necessary license file and send it back to you. A copy of this license file must be located in the same folder as the executables.

    To install the Windows version, unzip the downloaded file (e.g., FORECASTER-Suite2018-rev5263-Windows7-8-10.zip).

    To generate the machine_id.fitted file, double click on the program machine_id.exe which can be found in the CompletePackage folder and a file named machine_id.fitted will be created.

    To install the Linux version, untar/unzip the downloaded file (e.g., tar -xvzf FORECASTER-Suite2018-rev5263-64bit-install.tar.gz) then 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 generate the machine_id.fitted file, In a terminal, navigate to the installation folder and execute the machine_id program by typing:

    Forecaster@Linux:~$ [path_to_the_platform]/machine_id

    To install the MAC OSX version, double click on the downloaded file (e.g., FORECASTER-Suite2018-rev5263-X-install.tar.gz) to automatically unpack it then 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.

    To generate the machine_id.fitted file, open a terminal, navigate to the installation folder and execute the machine_id program by typing:

    mac$ [path_to_the_platform]/machine_id

Getting started

As soon as you obtained the license file, you will be ready to get started.

    To launch the Windows version of 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 Environment 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

    The user interface can be launched by typing the following command from a terminal window:

    Forecaster@Linux:~$ java -jar [full_path_to_the_platform]/FrontEnd.jar (or Forecaster-UI.jar with version 2018)

    The user interface can be launched by typing the following command from a terminal window:

    mac$ java -jar [full_path_to_the_platform]/FrontEnd.jar (or Forecaster-UI.jar with version 2018)

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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 user interface
  • Linux (32-bit and 64-bit architecture) and higher versions
  • 4 GB of RAM
  • Java 1.6 (latest version) for user interface
  • Leopard 10.6 (64-bit architecture only) and higher versions
  • 4 GB of RAM
  • Java 1.6 (latest version) for user interface
  • Xterm needs to be installed (XQuartz project)

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