UNITY

Overview

Three-dimensional database searching is an effective means of accelerating the discovery of lead compounds. UNITY^® combines database searching with the molecular design and analysis tools in SYBYL^® to provide an integrated environment for new compound discovery. With UNITY, researchers perform structural searches, explore relational data, and retrieve, manage, and analyze the resulting hits. UNITY creates databases for enterprise-wide access.

UNITY Brochure (640k)

A UNITY query constructed at the active site of the streptavidin/biotin complex (1STP). Yellow lines originate at hydrogen bonding sites of the protein (shown as spheres) and terminate within the spatial constraint for complementary ligand sites. The rotameric positions of hydroxyl and amine H-bond donors are shown as toroidal constraints. A surface constraint at the protein/ligand interface is shown in green. The spatial cap in red accounts for a bifurcated interaction with an Asp carboxyl. Partial match groups are shown in different colors: red, yellow, or green.

Key Benefits

• Conformationally flexible searching of compound databases for ligands that fit a receptor site
• Exploration of databases for compounds consistent with a pharmacophore hypothesis
• Lead explosion by retrieving similar compounds
• Virtual screening of compound databases to discover lead compounds
• Determining reagents in commercial databases that support combinatorial chemistry synthesis