Your organization or project needs to engage in molecular design to discover and optimize active molecules but you or your team run into the following challenges regularly:
With constrained resources, limited time, and more parts of your organization looking to you and your team for answers in finding and optimizing active molecules, OpenEye Scientific’s Orion molecular design platform – powered by the Cloud – can help you overcome those challenges no matter whether you are:
Accessible as a web platform through any Internet-enabled device, Orion is your molecular design ecosystem, developed to bring together a variety of data visualization, communication and workflow tools in a robust, scalable Cloud environment, including:
Within Orion, get access to OpenEye’s molecular design solutions in:
The Orion platform provides all the tools and data needed to allow calculation, analysis, collaboration, and decision-making in one environment.
Organize protein structural data and assess protein model quality within Orion’s MacroMolecular Data Service (MMDS).
View results from Floe calculations using interactive 3D visualization, 2D plotting and an integrated spreadsheet.
These include:
Applications
BROOD – Fragment replacement for molecular design
EON – Electrostatic similarity for lead-hopping
FILTER – Property calculation and filtering
OEDocking – Docking for lead discovery and lead optimization
OMEGA – Rapid, accurate conformer generation
QUACPAC – Tautomer/protomer enumeration & charge
assignment
ROCS – Shape similarity for lead discovery and lead hopping
SZMAP/GamePlan – Understanding water interactions in a
binding site
SZYBKI/FreeForm – Molecular energetics with forcefields
Toolkits
FastROCS TK – GPU-enabled shape similarity for lead discovery
and lead hopping
OEDepict TK – 2D Molecule rendering and depiction
Grapheme™ TK – Render complex 3D information into 2D for
simplified analysis
GraphSim TK – 2D molecular similarity
Lexichem TK – Name-to-structure, structure -to-name,
foreign language translation
MolProp TK – Property calculation and filtering
Quacpac TK – Tautomer enumeration and charge assignment
MedChem TK – Matched molecular pair analysis, fragmentation utilities, and molecular complexity metrics
OEChem TK – Core molecule handling and cheminformatics
OEDocking TK – Molecular docking and scoring
Omega TK – Rapid, accurate conformer generation
Shape TK – 3D shape description, optimization, and overlap
Spicoli TK – Surface generation, manipulation, and interrogation
Spruce TK - Protein preparation and modeling
Szmap TK – Understanding water interactions in a binding site
Szybki TK – Molecular energetics with forcefields
Zap TK – Poisson-Boltzmann electrostatic potentials
All elements of Orion’s cloud-native platform are powered by Amazon Web Services (AWS), the world’s largest on-demand computing facility, bringing a host of benefits to your molecular design work:
Software-as-a-Service
• Customize platform based on your company’s needs
• Pricing per user or company via a dedicated stack
• Ongoing user training, methods advice, and custom development
OpenEye maintains a variety of compound libraries in Orion™ to make it easy for you to complete your Gigadock™ or FastROCS searching. We maintain and update these libraries, process them for you, and make them ready in 3D for structure-based and ligand-based large-scale virtual screening.
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Enamine REAL Database 2020q1-2 |
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WuXi GalaXi |
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Mcule Ultimate Mcule 2020.2 |