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MOE: Mocular Operating Environment

MOE is a comprehensive system that integrates visualization, molecular modeling, protein modeling and bioinformatics, cheminformatics and QSAR, high throughput discovery, pharmacophore modeling and structure based design in one package. In addition to the suite of graphical applications, MOE contains a toolbox for adapting existing applications or creating new applications. With MOE, expert modelers, application developers and occasional users can benefit from sharing the same software system. Methodology written by application developers can be validated by expert modelers and then deployed to occasional users using either the MOE graphical interface or a Web interface.

Highlights and Features:

Pharmacophore Discovery
- Scaffold Replacement
- Pharmacophore Elucidation
- Pharmacophore Search
- High Throughput Conformational Analysis
- Pharmacophore Query Editor
- Pharmacophore Consensus
Structure-Based Design
- Active Site Detection
- Ligand:Protein Interaction Diagrams
- Molecular Surfaces and Maps
- Protonate3D
- Ligand-Receptor Docking
- Multi-Fragment Search
- LigX : Ligand Explorer
Protein Modeling & Bioinformatics
- Protein Structure & Family Databases
- Fold Identification
- Structural Family Analysis
- Mutation & Rotamer Exploration
- Multiple Alignment
- Homology Modeling
- Structural Quality Assessment
Cheminformatics & QSAR
- SD Pipeline Command Line Tools
- Tautomer and Titration Enumeration
- Molecular Descriptors
- Similarity, Diversity & Fingerprints
- High Throughput Conformational Search
- QSAR/QSPR Predictive Modeling
- Consensus Modeling

Medicinal Chemistry Applications
- MOE/web
- LigX : Ligand Explorer
- Ligand:Protein Interaction Diagrams
- Molecular Surfaces and Maps
- Scaffold Replacement
- Molecular Descriptors
- Flexible Alignment of Small Molecules
High Throughput Discovery
- VSA Descriptors
- HTS-Binary QSAR
- Focused Combinatorial Library Design
- Diverse Combinatorial Library Design
- Combinatorial Library Enumeration
- RECAP Analysis and Synthesis
Molecular Modeling & Simulations
- Builders & Data Import/Export
- Molecular Mechanics & Dynamics
- Implicit Solvent Electrostatics
- Conformational Analysis
- Flexible Alignment of Small Molecules
- Diffraction Simulation
- Quantum Calculations
Methods Development & Deployment
- Scientific Vector Language (SVL)
- Background Computing
- Cluster Computing
- Computer Platforms
- Java Subsystem
- MOE/web

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