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) can lead to increased efficiency by helping to prioritize compounds in a library and by reducing library size. New structure-based pharmacophore tools allow you to generate pharmacophore models directly from protein active sites and use these models to rapidly run virtual high throughput screens. 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.

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Related Application note:
Read the Automation of Docking and Scoring Runs case study
Virtual Screening