MTiOpenScreen

MTiOpenScreen performs structure-based small-molecule docking and virtual screening to identify candidate bioactive compounds for drug discovery and chemical biology.

Key Features:

• Docking and virtual screening: MTiAutoDock and MTiOpenScreen perform targeted and blind docking with AutoDock 4.2 and automated virtual screening with AutoDock Vina.
• Chemical libraries: Two in-house drug-like libraries (Diverse-lib and iPPI-lib) comprising 150,000 PubChem compounds, with support for screening up to 5,000 external small molecules; iPPI-lib is enriched in compounds likely to inhibit protein–protein interactions.
• ADME‑Tox filtering and optimization: Integrates FAF-Drugs4 for ADME‑Tox filtering and AMMOS2 (Automatic Molecular Mechanics Optimization for in silico Screening) for molecular mechanics optimization.
• Output data: Provides predicted binding poses and binding energies for up to 1,000 top-ranked ligands, extendable to 1,500 docked molecules through the integrated protocol.

Scientific Applications:

• Drug discovery and chemical biology: Enables identification of candidate bioactive compounds through structure-based virtual screening.
• Protein–protein interaction inhibitor discovery: Supports screening against challenging targets including protein–protein interfaces using the iPPI-lib.
• Drug repurposing: Applied to screen 4,574 approved drugs against three cancer targets to identify repositioning candidates.

Methodology:

Computational methods include MTiAutoDock and MTiOpenScreen using AutoDock 4.2 for targeted and blind docking, AutoDock Vina for automated virtual screening, FAF-Drugs4 for ADME‑Tox filtering, and AMMOS2 for molecular mechanics optimization.