PyRx

PyRx is a structure-based drug design software primarily used for virtual screening through molecular docking. As one of the most popular and highly cited tools in drug discovery and bioinformatics, PyRx enables researchers to easily screen large compound libraries against target proteins. Originally developed by Sarkis Dallakyan, PyRx has seen continued enhancements in recent years with CrescentSilico contributing to the development of new features.
Official page: https://pyrx.sourceforge.io/

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PyRx Interface

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PyRx 0.8

The unsupported legacy version for basic virtual screening. Lacks modern features and compatibility.

  • Virtual Screening using AutoDock and AutoDock Vina
  • Molecular Docking with customizable parameters
  • Visualization of protein-ligand interactions

Free

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PyRx 1.2

The current stable release with improved docking, ML scoring, and advanced analysis tools.

  • Virtual Screening Via AutoDock & AutoDock Vina
  • Binding Site Detection (Convex Hull Algorithm)
  • Machine Learning-Based Scoring (RF-Score V2)
  • Ramachandran Plot Analysis
  • Ligand 2D Viewer & ADME Plot
  • Partial Charge Distribution Analysis
  • Advanced Data Filtering & Plotting
  • AlphaFold Database Fetching
  • Regular Updates & Bug Fixes

$994.58

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Dockamon - PyRx

A complete drug discovery suite combining Dockamon Pro and PyRx with SMINA in one integrated environment. Get both software's full features working seamlessly together for advanced virtual screening and molecular docking.

$1,394.58

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Features

PyRx 1.2 Features

  • Virtual Screening Via AutoDock & AutoDock Vina
  • Molecular Docking
    Performs molecular docking via AutoDock, AutoDock Vina and SMINA.
  • Virtual Screening
    High-throughput screening of compound libraries.
  • Results Analysis
    Processes and interprets screening outputs.
  • AlphaFold Database Fetching (Predicted structures)
    Retrieves AlphaFold-predicted protein structures.
  • Binding Site Detection (Convex Hull Algorithm)
    Automatically Identifies potential binding pockets using the Convex Hull algorithm.
  • Machine Learning-Based Scoring (RF-Score V2)
    Predicts binding affinity with improved accuracy using ML.
  • Ramachandran Plot Analysis (Backbone validation)
    Validates protein backbone conformation quality.
  • Ligand 2D Viewer & ADME Plot (Drug-likeness)
    Visualizes ligands and evaluates pharmacokinetic properties.
  • Partial Charge Distribution Analysis (Electrostatic potential)
    Maps charge distribution for interaction insights.
  • Interactions Visualization
    Displays molecular interaction patterns.
  • Advanced Data Filtering & Plotting
    Customizable tools for screening data analysis.
  • Regular Updates & Bug Fixes (Stability/performance)
    Ensures software reliability and optimization.

PyRx 1.2 - New features

PyRx - SMINA