Small Molecule Modeling
- Introduction
- Tutorials
- 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
- Small Molecule Modeling Release Notes
- Small Molecule Modeling Release Notes