Molecular Operating Environment

MOE (Molecular Operating Environment) is a leading drug discovery software platform that integrates visualization, modeling and simulations, as well as methodology development, in one package. MOE scientific applications are used by biologists, medicinal chemists and computational chemists in pharmaceutical, biotechnology and academic research. MOE runs on Windows, Linux, Unix, and MAC OS X. Main application areas in MOE include structure-based design, fragment-based design, pharmacophore discovery, medicinal chemistry applications, biologics applications, protein and antibody modeling, molecular modeling and simulations, cheminformatics & QSAR.
Scientific Vector Language (SVL)
The Scientific Vector Language (SVL) is at the heart of MOE's flexibility. SVL is the built-in command, scripting and application development language of MOE. It is a "chemistry aware" computer programming language with over 1,000 specific functions for analyzing and manipulating chemical structures and related molecular objects. SVL is a concise, high-level language whose programs are typically 10 times smaller than their equivalent when compared to C or Fortran. SVL source code is compiled to a "byte code" representation, which is then executed by the base run-time environment making SVL programs inherently portable across different computer hardware and operating systems.
MOE - Structure-Based Design
MOE has a collection of applications for visualizing and understanding details of receptor active sites and receptor-ligand interactions. These applications are used to suggest improvements to ligands or screen ligand databases for candidate binders. Key features include: Active Site Detection, Protein:Ligand Interaction Diagrams, Streamlined Interface for Ligand Optimization, Contact Statistics/Electrostatic and Interaction Maps, Solvent Analysis with 3D-RISM, Scaffold Replacement, Ligand:Receptor Docking, Multi-Fragment Search, Automated Structure Preparation...
MOE - Fragment-Based Design
MOE has a unified framework for fragment-based and de novo design applications which can be applied to both ligand- and structure-based design projects. MOE's pharmacophore applications are integrated into the fragment based design protocol which provides an effective methodology for generating novel structures while preserving key interactions.
MOE - Pharmacophore Discovery
MOE contains a suite of pharmacophore discovery applications used for fragment-, ligand- and structure-based design projects. Pharmacophore modeling is a powerful means to generate and use 3D information to search for novel active compounds, particularly when no receptor geometry is available. Pharmacophore methods use a generalized molecular recognition representation and geometric constraints to bypass the structural or chemical class bias of 2D methods.
MOE - Medicinal Chemistry Applications
MOE has a streamlined interface for active site visualization and ligand optimization. Key features include: Visualize and Analyze Non-Bonded Interactions, Protein-Ligand Interaction Diagrams, Surfaces and Maps, Conformational Search and Analysis, Flexible Alignment of Multiple Molecules, Scaffold Replacement, Growing and Fragment Linking, Pharmacophore Discovery, SAReport, Molecular Descriptors for QSAR, Virtual Library Builder...
MOE - Biologics Applications
MOE has a suite of applications for computer aided biologics design including a workflow oriented interface for streamlined visualization and analysis. Key features include: 2D Protein Interaction Diagrams, Mutation and Rotamer Exploration, Sequence Analyzer and Editor, Protein Engineering, Antibody and Fusion Protein Modeler, Protein Properties, Advanced Molecular Simulations
Computational methods help identify and prioritize potential mutagenesis experiments for property modulation such as solubility, affinity and stability.
MOE - Protein and Antibody Modeling
MOE contains a set of applications for protein and antibody modeling. Key features include: Protein Structure Databases, Remote Homology and Fold Identification, Multiple Sequence/Structure Alignment and Analysis, Mutation and Rotamer Exploration, Protein and Antibody Structure Prediction, Advanced Loop Conformation Generation, Protein Geometry Quality Assessment, Automated Structure Preparation...
MOE - Molecular Modeling and Simulations
MOE has core technology for simulations of small organics and macromolecules. Key features include: Automated Structure Preparation, Molecular Mechanics, Molecular Dynamics, Conformational Search and Analysis, Quantum Mechanical and Semi-Empirical Calculations, Flexible Alignment of Multiple Molecules...
MOE - Cheminformatics and QSAR
MOE has a suite of applications for manipulating and analyzing large collections of molecules. The built in database engine stores molecular data (small molecules, proteins, antibodies, alignments, docking results, etc.) as well as numeric and character data for compound library design and analysis. Key features include: Database Viewer and Workflow Integration, Import/Prepare/Filter/Sort/Merge and Export Molecular Data, Combinatorial Library Design, Molecular Descriptors, QSAR and QSPR Modeling, Similarity/Diversity, and Fingerprints...
MOE - Methods Development and Deployment
MOE is a drug discovery software platform that integrates visualization, molecular modeling, protein and antibody modeling, cheminformatics and (HTS)QSAR, pharmacophore modeling, fragment and structure-based design. The SVL source code for the applications is provided with MOE which allows for a flexible system that can be customized and integrated with external programs, databases and web browsers. Key features include: Platform Independent, MOE/web Application Framework, Scientific Vector Language, MOE Extensions for KNIME, MOE/batch for Background and Parallel Processing, MOE/java to Interoperate with Network Resources...

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