MTiAutoDock

MTiAutoDock performs small-molecule docking and virtual screening using AutoDock 4.2 and AutoDock Vina to predict ligand–protein interactions and identify potential bioactive compounds, including modulators of protein–protein interactions.

Key Features:

• User-Defined and Blind Docking: Performs docking into user-defined binding sites or blind docking when the binding site is not predefined.
• Integration with AutoDock 4.2 and Vina: Uses AutoDock 4.2 for docking simulations and AutoDock Vina for virtual screening.
• Association with MTiOpenScreen: Operates within the MTiOpenScreen framework and accesses its prepared drug-like chemical libraries.
• Comprehensive Chemical Libraries: Provides Diverse-lib containing 150,000 molecules sourced from PubChem and iPPI-lib enriched for molecules likely to inhibit protein–protein interactions.
• Custom Screening Options: Supports screening of up to 5,000 user-supplied small molecules outside the provided libraries.
• Result Outputs: Produces predicted binding poses and binding energies for up to the top 1,000 ranked ligands.

Scientific Applications:

• Virtual Screening: Identification and ranking of potential bioactive compounds via high-throughput docking.
• Protein–Protein Interaction Targeting: Discovery of small molecules aimed at modulating protein–protein interactions as well as traditional protein targets.

Methodology:

Docking simulations are performed with AutoDock 4.2 into specified or unspecified binding sites. Virtual screening of chemical libraries is carried out using AutoDock Vina.