Dockamon – PyRx 1.0
Dockamon – PyRx 1.0 Downloadly IRSpace
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Dockamon – PyRx is a complete suite of molecular docking, virtual screening and ligand scoring software. Dockamon – PyRx is a structure-based drug design software package that consists of two integrated software programs. PyRx and Dockamon are complementary software that provide powerful tools for structure-based drug design. PyRx can be used to prepare structures and perform molecular docking using AutoDock and AutoDock Vina. Docking experiment results can be opened directly in Dockamon.
The Dacamon software is used to score the docked states of ligands using machine learning scoring functions. Machine learning scoring functions have been shown in the literature to have superior ability in activity estimation compared to classical scoring functions. For example, the RF-Score V2 scoring function implemented in Dacamon has an Rp value of 0.8 on the original set (trained on the refined set (v2020)), which is significantly superior to the Vina scoring function.
Dockamon – PyRx software features and functions
- Molecular docking: Performing molecular docking using AutoDock and AutoDock Vina software.
- Virtual screening: Perform automatic docking on datasets, analyze and conveniently output results.
- Ligand preparation: Perform energy optimization on ligands and convert them to PDBQT format.
- Other features: Other useful functions, including a 3D molecular viewer and identification of similar compounds in the PubMed database.
- Ligand Scoring: Score the docked states of ligands using machine learning scoring functions, including RF-Score V2 and SVM-Score.
- Consensus scoring: Combining scores from more than one scoring function to achieve better predictions.
- Protein-ligand interactions: 2D and 3D interactive visualization with broadcast quality of protein-ligand interactions. Customizable interaction options.
- Protein and ligand preparation: Preparing protein and ligand structures for docking, scoring, or other molecular modeling tasks.
- Infrastructure filtering and matching: Infrastructure search for SMARTS and SMILES patterns, numeric and text filtering of data.
System Requirements
Minimum Requirements
Internet Connection: Cable or DSL
Operating System: Windows® 10 (latest Service Pack), 64-bit version
Computer Processor: CPU with SSE2 support, 2 cores
Computer Memory: 4 GB
Screen Resolution: 1024×768 pixels
Graphics: OpenGL 3.2
Recommended Hardware
Internet Connection: Broadband internet connection
Operating System: Windows® 11 64-bit (latest Service Pack), 64-bit version
Computer Processor: CPU with SSE2 support, 8 cores
Computer Memory: 8 GB or more
Screen Resolution: 1920×1080 pixels
Graphics: OpenGL 4.6
Picture
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Size
572 MB
