Small Molecule Modeling - Documentation

• 2D Diverse Subset
• 2D Hitlist Clustering
• 3D Diverse Subset
• 3D Hitlist Clustering
• Clustering: 2D Fingerprint (<=100K compounds)
• Clustering: 2D Scaffold (~25M compounds)
• Clustering: 3D Shape/Color (~10K compounds)
• Dataset Classification – Bemis-Murcko
• EON - Shape and Electrostatic Similarity Alignment
• Filter Docking Hits by Interactions
• Fingerprint Search - Small Scale 2D Similarity
• FreeForm - Ligand Solvation Energies with SZYBKI
• Large Scale 2D Similarity Clustering
• Large Scale 3D Similarity Clustering
• MultistatePKaModel Based Ionization States Enumeration Floe
• OEDocking - Dock into an Active Site for Virtual Screening
• OMEGA - Conformer Generation for Macrocycles
• QUACPAC - Tautomer Enumeration and Analysis
• ROCS - Shape Based Alignment for Virtual Screening
• ROCS Query Model Builder
• SZYBKI - Ligand Minimization in a Flexible Active Site
• SZYBKI - Ligand Minimization in a Rigid Active Site
• SZYBKI - Single point MMPBSA
• SZYBKI - Small Molecule Minimization
• [Deprecated] DBSCAN 2D Similarity Clustering
• [Deprecated] DBSCAN 3D Similarity Clustering
• [Deprecated] Hierarchical 2D Similarity Clustering
• [Deprecated] Hierarchical 3D Similarity Clustering
• [Deprecated] K-Medoids 2D Similarity Clustering
• [Deprecated] K-Medoids 3D Similarity Clustering