Molecular docking advances early-stage drug discovery by predicting the geometries and affinities of small-molecule compounds bound to drug-target receptors. Researchers can leverage these predictions to prioritize drug candidates for experimental testing. MolModa provides a secure, accessible environment where users can perform molecular docking entirely in their web browsers.
This repository contains MolModa's source code. The vast majority of users will not need to interact with this repository directly. They can simply access the compiled version of MolModa online, without login or registration, at https://durrantlab.com/molmoda.
If you wish to run MolModa locally:
- Download a compiled version from the GitHub releases page.
- Extract the contents of the zip file.
- Change into the extracted directory using a command-line terminal (e.g., the Terminal app on macOS, the Command Prompt on Windows, or a terminal emulator on Linux).
- Start a webserver in that directory. This step requires some expertise and is
beyond the scope of this README file, but we provide a simple Python-based
server (
server.py) in the extracted folder that you can run viapython3 server.py. - Navigate to the appropriate URL in your web browser (probably http://localhost:8000/) to use the app.
Compiling MolModa from source is technically challenging and should only be necessary for developers who wish to modify the app. MolModa compilation requires a UNIX-like operating system (e.g., Linux or macOS). Windows users can use the Windows Subsystem for Linux (WSL). Compiling also requires node.js and the npm package manager. Here are some general steps to compile MolModa from source:
- Clone this repository:
git clone https://github.com/durrantlab/molmoda.git - Change into the cloned directory:
cd molmoda - Install the necessary dependencies:
npm install - To run a server for development, use
npm run serve. - To compile the app for production, use
./clear_compile_cache.sh; npm run build.