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3D Molecular Visualization

Easy-to-Use Graphical Interface
Active Site Detection and Analysis
Molecular Surfaces and Electron Density
Visualize Non-bonded Interactions
Publication-Quality Images and Movies
GPU Accelerated 3D Stereo Graphics
Mixed Virtual Reality and 3D Printing

Structure-Based Design

Streamlined Interface for Ligand Design
Active Site Detection and Analysis
Interactive Ligand Design in the Pocket
Protein-Ligand Interaction Diagrams
Predict Water Sites and Energetics
Induced-Fit Docking
Link, Grow and Replace Fragments

Antibody and Biologics Design

Structure-Based Protein Engineering
Assess Liabilities and Developability
Optimize Affinity, Stability and Solubility
High-Throughput Antibody Modeling
Generate Virtual Libraries
Protein Docking and Epitope Mapping
Model ADCs and Fusion Proteins

MOEsaic - SAR Explorer

SAR and SPR Visualization
Free-Wilson Compound Suggestions
Matched Molecular Pairs
R-Group Analysis and Profiling
Substructure and Similarity Search
Design Novel Virtual Compounds
Document Ideas and Share Sessions

Ligand-Based Design

Conformation Generation and Clustering
Align and Superpose Small Molecules
MOEsaic for SAR Exploration
Pharmacophore Elucidation and Screening
Generate QSAR Models – MOE Descriptors
Torsion Profiles for Conformation Analysis
Combinatorial Library Enumeration

Protein, DNA/RNA Modeling

Visualize Proteins, Patches, and Interfaces
Predict 3D Protein Structure from Sequence
Build DNA/RNA Models
Explore Mutations and Rotamers
Molecular Dynamics Simulations
Loop/Linker Searching and Sampling
Protein-Protein Docking

Virtual Screening

3D Pharmacophore Screening
Shape and Feature Constraints
Small Molecule Docking
2D and 3D Fingerprint Screening
Scaffold and Fragment Replacement
Conformation Databases
Reaction-Based Library Design

Fragment-Based Discovery

Scaffold Hopping
Fragment Linking and Growing
Medicinal Chemistry Transformations
Combinatorial Library Enumeration
Multi-Fragment Search
Ligand Hybridization (BREED)
Custom Fragment Libraries

Structural Bioinformatics

Multiple Sequence and Structure Alignment
Annotate 3D Properties onto Sequences
Create and Search Protein Family Databases
Mine Structural Data
Analyze Conserved Residues
Generate Clustered Phylogenetic Trees
Antibody and TCR Structural Databases

Molecular Simulations

Molecular Mechanics and Dynamics
Automated Structure Preparation
Free Energy Calculations
Flexible Alignment of Multiple Molecules
Conformational Analysis – LowModeMD
Torsion Scan and Analysis
QM-Based NMR, IR and VCD Spectra

Peptide Modeling

Macrocyclic and Linear Peptides
Identify Peptide-Protein Contacts
Conformational Searching
Enumerate Non–Natural Peptide Libraries
Structure-Based Peptide Design
Optimize Peptide Properties
Peptide Docking

Structural Biology

Plot Electron Densities and Difference Maps
Display Crystal Lattices and Contacts
Prediction of Water Positions
Electron Density-Guided Docking
Create Aligned Protein Family Databases
Homology Modeling for Molecular Replacement
Health-Check of Protein Structures

Cheminformatics and QSAR

400+ 2D and 3D Molecular Descriptors
pKa Prediction and Protomer Generation
Linear QSAR/QSPR
Bayesian Classification / Machine Learning
MOEsaic – Matched Molecular Pairs
Focused Combinatorial Library Design
Chemical Similarity, Diversity and Clustering

Customization and Deployment

Laptop – Cluster – Cloud – Pipeline
Windows – Linux – macOS
Integrated Programming Environment (SVL)
3rd Party Software Integration
Custom Applications and User Profiles
Web Integration, Web Services, API
HTTP Listener for Remote Control

PSILO^® - Structure Database

RCSB Compliant Repository
Browser Interface – 3D Visualization
Automated Project Database Curation
3D Interaction Search and Statistics
Pocket Similarity Search
Protein Structure Alignment
Standard IT Infrastructure

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ENTERPRISE ECOSYSTEM

Medicinal Chemists

Biologists

Crystallographers

Computational Chemists