LigBuilder V3

LigBuilder V3 designs de novo multi-target ligands to enable simultaneous targeting of multiple receptors, multiple binding sites on a single receptor, or multiple receptor conformations for rational multi-target drug design.

Key Features:

• Multi-Target Design Capabilities: Enables simultaneous design of ligands for multiple receptors, multiple binding sites on a single receptor, or multiple receptor conformations.
• Versatility in Targeting: Supports design scenarios including multiple receptors, multiple binding sites on a single receptor, and various conformations of one receptor.
• Design Strategies: Implements multi-target de novo design, multi-target growing, and multi-target linking strategies.
• Optimization for Binding-Site Differences: Generates concise ligands optimized to accommodate large differences among protein binding sites.

Scientific Applications:

• Dual-target antiviral inhibitor design: Demonstrated in the design of dual-functional inhibitors targeting HIV protease and HIV reverse transcriptase with computational validation by MM/GBSA binding free energy estimation.

Methodology:

Computational de novo multi-target ligand design using multi-target growing and multi-target linking strategies, with validation via MM/GBSA binding free energy estimation.