Key Features of MultiDock Screening Tool 3.2

Explore the powerful features that make the MultiDock Screening Tool an essential asset for your virtual screening workflows. Designed to streamline and enhance your research, MultiDock provides an intuitive interface combined with advanced functionality.

1. Personal Ligand Database

Create and manage your own ligand database for docking using file formats like .mol, .pdb, and .sdf. Integrate external databases such as ChEMBL and PubChem to expand your research capabilities.

2. Reverse Docking

Perform reverse docking by selecting multiple proteins and ligands, allowing for comprehensive analysis across different targets.

3. Site Specific and Blind Docking

Easily conduct site-specific or blind docking to explore potential binding sites on your targets.

4. Scoring Functions

Choose from a variety of scoring functions and forcefields, including Vina, AutoDock 4, and Vinardo, to customize your docking simulations.

5. Rigid Receptor and Flexible Receptor Docking

Perform flexible residues docking by selecting between rigid or flexible receptor options, giving you more control over your simulations.

6. Quick Visualization

Visualize docking results instantly with integrated support for PyMOL, making it easy to analyze and interpret your data.

7. Exporting Result Files

Export your receptor-ligand complexes in .pdb format, allowing for further analysis or sharing with colleagues.

8. Filter and Analysis of Results

Automatically filter docking results to identify ligands that bind in active sites, particularly useful when performing blind docking with large datasets.

9. ADME Properties of Ligand

Quickly compare ligands by analyzing basic ADME (Absorption, Distribution, Metabolism, Excretion) properties, providing valuable insights into the drug-likeness of your compounds.

10. Tanimoto Ligand Overlay Analysis

Tanimoto Ligand Overlay Analysis is a computational method used to assess the structural similarity between two or more molecular structures. The Tanimoto coefficient, a widely used metric in cheminformatics, quantifies the degree of overlap between molecular features such as functional groups, atomic positions, or pharmacophores.