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Molecular Docking Studio
Protein-Ligand Complex
Load Protein
Load Ligand
Run Docking
Reset
Docking Parameters
Algorithm
AutoDock Vina
Smina
Glide-SP
Exhaustiveness
Value:
8
Number of Modes
Grid Center (x, y, z)
Grid Size (Å)
Docking Results
No results yet
Molecular Dynamics Simulator
MD Trajectory Viewer
Setup System
Equilibrate
Production Run
Analyze
MD Parameters
Force Field
AMBER
CHARMM
OPLS-AA
Temperature (K)
Pressure (bar)
Simulation Time (ns)
Time Step (fs)
Analysis Metrics
Pharmacophore Builder
3D Pharmacophore Model
Auto Generate
Align Ligands
Virtual Screen
Export
Pharmacophore Features
H-Bond Donor
3
H-Bond Acceptor
2
Hydrophobic
4
Aromatic
2
Positive Charge
1
Negative Charge
0
Add Feature
QSAR Model Builder
Molecular Descriptors
Descriptor Set
RDKit Descriptors
Mordred
Custom Selection
Feature Selection
Variance Threshold
Correlation Filter
Recursive Feature Elimination
LASSO
ML Algorithm
Random Forest
Support Vector Machine
Neural Network
XGBoost
Ensemble
Cross-Validation
5-Fold CV
10-Fold CV
Leave-One-Out
Stratified K-Fold
Train Model
Model Performance
R² Score
0.892
RMSE
0.234
MAE
0.156
Q² (LOO-CV)
0.845
Features Used
47 / 200
Predict
Export