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3decision for Molecular Modelers


3decision for Molecular Modelers


3decision facilitates collaboration in drug discovery project

3decision allows you to perform advanced searches of protein & ligand 3D structural data and analyze the results with a set of integrated tools. The user interface is adapted to both beginners and advanced users and lets the whole drug discovery team to generate, test and share ideas.

To be a bit more specific, here are some typical use-cases for Molecular Modeler user profile:    

  • Get an overview of all structural knowledge on your target (public and proprietary data)

  • Search for similar ligand-protein interactions in other protein families or projects

  • Identify off-targets and new ideas through large-scale pocket similarity search

  • Assess docking poses based on protein-ligand interaction statistics

  • Generate ideas on how to modify your compound to increase the selectivity

  • Share 3D views and highlighted results the way you see them

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3decision for Medicinal Chemists


3decision for Medicinal Chemists


3decision facilitates collaboration in drug discovery project

3decision allows you to perform advanced searches of protein & ligand 3D structural data and analyze the results with a set of integrated tools. The user interface is adapted to both beginners and advanced users and lets the whole drug discovery team to generate, test and share ideas.

To be a bit more specific, here are some typical use-cases for Medicinal Chemist user profile:    

  • Perform ligand design and docking

  • Superpose two binding sites in one click

  • Retrieve all compounds that are bound to your target

  • Gather a list of compounds that bind to similar binding pockets

  • Search for compounds that bind with similar interactions

  • Share your design ideas with the project team

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3decision for Structural Biologists


3decision for Structural Biologists


3decision facilitates collaboration in drug discovery project

3decision allows you to perform advanced searches of protein & ligand 3D structural data and analyze the results with a set of integrated tools. The user interface is adapted to both beginners and advanced users and lets the whole drug discovery team to generate, test and share ideas.

To be a bit more specific, here are some typical use-cases for Structural Biologist user profile:

  • Share intermediate states of a resolved structure before publishing the final version

  • Centralize and standardize the storage of structures resolved by X-ray crystallography, NMR or cryo-EM

  • Register and share structure PDF reports directly via the user interface

  • Compare resolved protein-ligand interactions to large-scale statistics

  • Visualize electron density maps

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3decision Facilitates Collaboration


3decision Facilitates Collaboration


3decision facilitates collaboration in drug discovery project

3decision allows you to perform advanced searches of protein & ligand 3D structural data and analyze the results with a set of integrated tools. The user interface is adapted to both beginners and advanced users and lets the whole drug discovery team to generate, test and share ideas.

To be a bit more specific, here are some typical use-cases for team members:

  • Use 3decision as a common ground for analysis and ideation for drug discovery

  • Organize structures, models and ligand collections in projects

  • Find and reuse ideas created in other projects and research programs

  • Export analyses and data to common data formats

  • Integrate 3decision into your IT ecosystem via flexible REST APIs

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3decision is not a Molecular Modeling software


3decision is not a Molecular Modeling software


3decision is different from a molecular modeling software

For starters, 3decision is not a molecular modeling software and is not meant to replace current tools used by computational chemists. 3decision is a web-based solution that combines a fully annotated and searchable database with a disruptive user interface and state of-the-art structural analytical tools. It is designed to give molecular modelers, medicinal chemists and structural biologists a common ground for structure-based drug discovery.

In other words, 3decision is a protein structure registration system, a large-scale structural analytics tool, a protein visualization software and an ideation platform, all at once.

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3decision includes more than the PDB


3decision includes more than the PDB


3decision includes more than just the PDB

The 3decision database includes the entire Protein Data Bank (PDB) as well as your proprietary protein structures if you opt for the Enterprise solution. All structures are processed, analyzed and fully annotated upon registration in 3decision. In this process, metadata from pockets and ligand-protein interactions are extracted, protein and antibody sequences are annotated, and errors are corrected.

Activity data from the ChEMBL database are also included in 3decision.

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Your 3decision is unique


Your 3decision is unique


Your 3decision is unique

By default, the entire Protein Data Bank (PDB) is registered in the database. If you use the Enterprise solution, you can safely register your in-house structures via a programmatic bulk import or via the user interface.

3decision is a knowledge-based software that allows you to register and organize other types of structural knowledge, such as homology models, docking results, and ligand collections.