Enabling the Best Structure-Based Design Engine:a Human Expert

Structure-based drug discovery requires expert designers, aided by software that integrates 3D structure visualization and molecular editing with multivariate experimentaland calculated properties. Structural biology now provides excellent support for most small drug discovery targets and frequently delivers 10s to 100s of co-crystal structures, which must be aligned, annotated, selectively displayed, edited to design new analogs, and tightly integrated with project data. I'll describe our approaches to enable Structure-Based Design.