Small Molecule Modeling and Simulations
[+]Conformation Generation and Clustering
[+]Property Generation and Filtering
QikProp - descriptor generation and ADME/Tox prediction
Ligand Properties & Filtering
[+]1D/2D Structure Generation
MM2, MM3, AMBER, AMBER94, MMFF, MMFFs, OPLS, and OPLS-AA Force Fields
GB/SA Solvation Model
MacroModel
Impact
MINTA - conformational free energies
Force Field Viewer
Desmond - explicit solvent MD
Impact - implicit and explicit solvent MD
Macromolecular Modeling and Simulations
[+]Structural Biology - Crystallography
PrimeX - protein crystal structure refinement
Protein Structure Analysis
[+]Protein Modeling and Bioinformatics
MM2, MM3, AMBER, AMBER94, MMFF, MMFFs, OPLS, and OPLS-AA Force Fields
GB/SA Solvation Model
MacroModel
Impact
MINTA - conformational free energies
Force Field Viewer
Desmond - explicit solvent MD
Impact - implicit and explicit solvent MD
[+]Monte Carlo Simulations
MCPRO+
Lead Discovery
Canvas
[+]Ligand-Based Discovery
Phase - pharmacophore modeling
Phase Shape
Phase Multiple Binding Mode Predictor
Phase CAC database
Flexible Ligand Superposition
[+]Fragment-Based Discovery
Glide - docking and scoring
CombiGlide
Phase - pharmacophore modeling
Rule-based Molecule Fragmenting
Fragment Joining/Linking
Ligand Efficiency (LE) Metrics
BREED - ligand hybridization
[+]Structure-Based Discovery
Glide - docking and scoring
Virtual Screening Workflow (VSW)
SiteMap - protein binding site identification and analysis
Covalent Docking
Protein Preparation Wizard
Protein Structure Alignment
GPCR Modeling
Lead Optimization
Canvas
Phase - pharmacophore modeling
Strike - statistical modeling
QikProp - property generation
[+]Combinatorial Chemistry
[+]Fragment - Based Design
Glide - docking and scoring
Rule-based Molecule Fragmenting
Fragment Joining/Linking
Ligand Efficiency (LE) Metrics
BREED - ligand hybridization
Phase - pharmacophore modeling
[+]Structure - Based Design
[+]Absolute & Relative Binding Affinity Prediction
Prime MM/GBSA
MCPRO+
Desmond FEP - molecular dynamics free energy perturbation
Visualization and Automation
[+]Molecular Visualization
Maestro - molecular modeling graphical interface
Glide XP Visualizer
2D Viewer
[+]Application Deployment Interfaces
[+]Scripting, Methods Development and Deployment
Python API
Maestro Command Language
[+]Medicinal Chemistry Applications
2D Viewer
3D Builder
Ligand Designer
Glide Web Interface
Medicinal Chemistry Interface to Minimization, Torsion Scans, Conformational Searches, and ESP Surfaces
Phase Web Interface
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