Molecular Operating Environment Installations
- Molecular Operating Environment 2018
- Operating Environment Vs Operating System
- Molecular Operating Environment Manual
Dec 11, 2017. Federal contract opportunity HHS-NIH-NIDA-NOI-18-037 for custom computer programming services at National Institutes of Health National Institute on Drug Abuse, response due Dec 18, 2017. Molecular Operating Environment (MOE) is a 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.
| Developer(s) | Chemical Computing Group |
|---|---|
| Written in | Scientific Vector Language |
| Operating system | Cross-platform |
| Type | Molecular modelling |
| Website | www.chemcomp.com/MOE-Molecular_Operating_Environment.htm/ |
Molecular Operating Environment (MOE) is a 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,[1]fragment-based design,[2]pharmacophore discovery, medicinal chemistry applications, biologics applications, protein and antibody modeling, molecular modeling and simulations, cheminformatics & QSAR. The Scientific Vector Language (SVL) is the built-in command, scripting and application development language of MOE.
References[edit]
- ^Reynolds CH, Merz KM, Ringe D, eds. (2010). Drug Design: Structure- and Ligand-Based Approaches (1 ed.). Cambridge, UK: Cambridge University Press. ISBN978-0521887236.
- ^Erlanson DA, McDowell RS, O'Brien T (July 2004). 'Fragment-based drug discovery'. J. Med. Chem. 47 (14): 3463–82. doi:10.1021/jm040031v. PMID15214773.
External links[edit]
| Wikimedia Commons has media related to PyMOL. |
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
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
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
SAR and SPR Visualization Ligand Analytics Matched Molecular Pairs R-Group Analysis and Profiling Substructure and Similarity Search Design Novel Virtual Compounds Document Ideas and Notes
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
Molecular Operating Environment 2018
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
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
Scaffold Hopping Fragment Linking and Growing Medicinal Chemistry Transformations Combinatorial Library Enumeration Multi-Fragment Search Ligand Hybridization (BREED) Custom Fragment Libraries
Operating Environment Vs Operating System
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 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
Macroyclic and Linear Peptides Identify Peptide-Protein Contacts Conformational Searching Enumerate Non–Natural Peptide Libraries Structure-Based Peptide Design Optimize Peptide Properties Peptide Docking
Molecular Operating Environment Manual
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
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
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
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