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
MacroModel
MM2, MM3, AMBER, AMBER94, MMFF, MMFFs, OPLS, and OPLS-AA Force Fields
GB/SA Solvation Model
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
MacroModel
MM2, MM3, AMBER, AMBER94, MMFF, MMFFs, OPLS, and OPLS-AA Force Fields
GB/SA Solvation Model
Impact
MINTA - conformational free energies
Force Field Viewer
Desmond - explicit solvent MD
Impact - implicit and explicit solvent MD
[+]Monte Carlo Simulations
MCPRO+
Lead Discovery
[+]Ligand-Based Discovery
[+]Fragment-Based Discovery
Glide - docking and scoring
CombiGlide - combinatorial screening
Phase - pharmacophore modeling
Rule-based Molecule Fragmenting
Fragment Joining/Linking
Ligand Efficiency (LE) Metrics
BREED - ligand hybridization
[+]Structure-Based Discovery
Lead Optimization
Phase - pharmacophore modeling
Strike - statistical modeling
QikProp - property generation
[+]Combinatorial Chemistry
Phase - pharmacophore modeling
[+]Structure-Based Design
[+]Absolute & Relative Binding Affinity Prediction
Prime MM/GBSA
MCPRO+
Desmond FEP - molecular dynamics free energy perturbation
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