OpenEye Classic Floes - Documentation

• Assign Partial Charges
• BROOD - 3D Fragment Replacement
• CHOMP - Generate BROOD Fragment Database
• Calculate Atropisomerism
• Calculate Dipole Moment
• EON - Shape Alignment and Electrostatic Similarity Scoring
• Filter Docking Hits by Interactions
• Fingerprint Search - Small Scale 2D Similarity
• FreeForm - Aqueous Ligand Configurational Free Energies with SZYBKI
• FreeForm - Bound Ligand Configurational Free Energies with SZYBKI
• FreeForm - Ligand Solvation Energies with SZYBKI
• GamePlan - Ligand Design with Water Analysis using SZMAP
• OEDocking - Dock into an Active Site for Virtual Screening
• OMEGA - 3D Conformer Ensemble Generation
• OMEGA - Conformer Generation for Macrocycles
• OMEGA - Generate a Single 3D Conformer
• POSIT - Ligand Guided Small Molecule Posing
• ROCS - Shape Based Alignment for Virtual Screening
• ROCS Query Model Builder
• ROCS, FastROCS - Import Shape Query to Record
• Receptor In DU
• SPRUCE - Import Prepared PDB Files
• SPRUCE - OEDesignUnit Format Type Updater
• SPRUCE - Protein Preparation
• SZYBKI - Ligand Minimization in a Flexible Active Site
• SZYBKI - Ligand Minimization in a Rigid Active Site
• SZYBKI - Single point MMPBSA
• SZYBKI - Small Molecule Hydrogen-Only Minimization
• SZYBKI - Small Molecule Minimization
• Substructure Search - Small Scale Substructure Matching