We are pleased to announce the release of Dockamon – PyRx 1.2. This release includes changes in PyRx 1.1, 1.2, and PyRx – SMINA. The new features added to Dockamon since the last release include: 

• Pharmacophore Modeling: Construct and visualize pharmacophore models with precision. Dockamon tools support model building, validation, and structural matching, ensuring you can effectively analyze key molecular interactions and identify new drug candidates.
• 3D-QSAR Modeling: Develop and validate quantitative structure-activity relationship (QSAR) models in 3D to predict and enhance biological activity. Visualization tools allow in-depth inspection and interpretation of QSAR results, helping guide medicinal chemistry decisions.
• Alignment Tools: Perform ligand alignment via multiple advanced methods to ensure accurate comparison and modeling. Dockamon alignment features allow you to overlay and contrast structures easily, improving model reliability.
• Molecular Docking: Perform molecular docking using AutoDock Vina with an easy to use & modern user interface.
• Docking Result Analysis: Easily analyze docking results using the Pose Viewer or Docking Results Table:
  • Pose Viewer: Examine the poses of a docked ligand with 3D and 2D interactions.
  • Docking Results Table: Analyze results of virtual screening or single ligand docking with predefined filters and automatic re-scoring options.
• Binding Site Detection: Perform bind site detection on proteins using LIGSITE or Convex Hull algorithms to automatically detect possible binding pockets in a protein structure.
• Scoring & Consensus Scoring: Score docked poses using a variety of scoring functions including machine learning scoring function (RF-Score V2). Combine multiple scoring functions with adjustable weights to obtain a comprehensive evaluation of docked poses.