Applications of Molecular Operating Environment (MOE) Software

The Molecular Operating Environment (MOE) is a drug discovery software platform that integrates visualization, modeling and simulation, and method development in one package. It is a comprehensive software system developed by the Chemical Computing Group ULC. Member of the Canadian Chemical Computing Group. 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 macOS. Key application areas for MOEs include structure-based design, fragment-based design, pharmacophore discovery, medicinal chemistry applications, biologics applications, protein and antibody modeling, molecular modeling and simulation, cheminformatics, and QSAR. Scientific Vector Language (SVL) is MOE's built-in command, scripting, and application development language. SVL, or Scientific Vector Language, is a portable high-performance programming language built into MOE. SVL is a vectorized command language, scripting language, and application programming language.

Our Services Based on MOE Software

On the MOE software platform, our scientists can provide our customers with molecular simulation, protein structure analysis, small molecule data processing, and protein-small molecule docking research and other comprehensive support for small molecule drug and biopharmaceutical design under a unified operating environment.

Structure-Based Drug Design

Structure-Based Drug Design

  • Streamlined small molecule design interface
  • Binding site prediction and analysis
  • Interactive compound design
  • Protein-small molecule interaction map
  • Water molecular site prediction and energy analysis
  • Molecular docking
Drug-Like    Small Molecule Database

Drug-Like Small Molecule Database

  • Compound fragment database, linker database
  • Macromolecule protein family database
  • Customizable features and interface
  • Integrate third-party tools and provide API and Web services
  • PC-cluster-cloud can be deployed and used
Structural    Biology

Structural Biology

  • Plot electron density and difference
  • Display lattice and contacts
  • Electron density guided docking
  • Create an aligned protein family database
  • Health check of protein structure
  • Homology modeling for molecular replacement
Peptide Modeling

Peptide Modeling

High Throughput Virtual Screening

High Throughput Virtual Screening

  • Combinatorial library design
  • Small molecule conformation database generation
  • Molecular descriptors, fingerprint calculation and screening
  • QSAR model construction and screening
  • 3D Pharmacophore Construction and Screening
  • Small molecule docking
  • Small molecule druggability prediction
Fragment-Based Discovery

Fragment-Based Discovery

  • Scaffold hopping
  • Fragment links and growth
  • Medicinal chemical transformation
  • Combination library enumeration
  • Multi-segment search
  • Ligand hybridization (breed)
  • Custom fragment library

Key Features of MOE Software

  • Build a solid foundation in molecular modeling and computational chemistry
  • User-friendly molecule editor
  • Multiple file formats available
  • Choose a proven force field
  • Powerful modeling application
  • Customizability makes MOE the most flexible molecular modeling environment

Our Capabilities

We customize the development of targets, providing comprehensive annotations on target information, chemical structures and their corresponding activity values, detailed information on developers, etc. We have the expertise and experience to extract, structure, process, and transform unstructured data into high-quality analytical-grade structured datasets. We can provide customers with technical guidance and software consultation on the MOE technology platform.

* For Research Use Only.