Structure-Based Design

Structure Based Design is a powerful method for rapidly identifying new lead compounds when a receptor structure is available. In the early stages of drug discovery, virtual high throughput screening (vHTS) leads to efficiencies by helping to prioritize compounds in a library and by reducing library size. During the lead optimization stage, accurate docking methods, efficient de novo design methods, and accurate physics-based scoring can yield high-confidence compounds that are more likely to be active in vivo .

Structure-Based Design in Discovery Studio 2.0 includes:

• A rational approach to flexible docking
• Fast and accurate protein ionization and pK Estimation
• Docking tools optimized for vHTS applications
• Industry-validated de novo ligand generation and optimization
• A comprehensive collection of ligand scoring tools