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Ligand-Based Design


Identify and refine promising candidates with powerful ligand-based shape and electrostatic methods that researchers have trusted for more than 20 years. OpenEye delivers easy-to-use tools with remarkable speed.

Ligand-based design.

Trusted Science.

2D Ligand-Based Methods

  • Property Calculation and Filter (FILTER)
  • Estimate pKa Value and Protonation (pKa Prospector)
  • Tautomer / Protomer Enumeration & Charge Assignment (QUAPAC)

3D Ligand-Based Methods

  • Rapid and Accurate Conformer Generation (OMEGA)
  • Shape and Chemical Features Similarity Search (ROCS®, FastROCS™, FastROCS Plus)
  • Fragment Replacement for Molecular Design (BROOD)
  • Electrostatic Similarity for Lead-hopping (EON)

Ligand-based design.
Ligand-based design.

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