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Certara offers predictive science and informatics solutions that enable cross-disciplinary and translational approaches to drug development.

Molecular Modeling and Simulation

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Muse Invent 2 minute video

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View this recording of the recent American Chemical Society webinar to learn about designing drugs that satisfy the many parameters necessary for successful drug discovery, and how Muse from Certara can help.

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Muse Invent

Identification And Optimization Of Synthesizable Lead Candidates

Muse® Invent™ is a molecular design workflow designed to accelerate the identification and optimization of lead candidates. It enables researchers to create drug candidates with novel structures, scaffolds or side-chains that are not only synthesizable, but it also describes the necessary synthesis pathway.

With Muse Invent, scientists can:

  • Generate drug design ideas that include synthetic chemistry considerations alongside other design criteria
  • Explore Lead- and Scaffold-Hopping
  • Invent New R-Groups around a fixed scaffold
  • Elaborate fragments in the context of a protein binding site for fragment based drug design
  • Easily integrate in-house or 3rd party scoring methods for use as design criteria

Benefits

Out-of-the-Box Chemistry Thinking
Generate new chemical ideas without being limited to existing molecules as well as understand how to make them in the lab through “virtual” synthetic chemistry

 

Deep Insight to Drive Success and Competitive Advantage
Multi-criteria design, combined with synthesis capabilities, provides insight into all the parameters that require optimization

 

Leverage existing investments and extend ROI
With an Open Architecture, researchers can leverage other CADD software investments within an organization

 

Ease of Use
Why limit success to one or two specialists? Intuitive and easy to use, Muse Invent allows the whole chemistry department to benefit—generating new chemistry ideas and overcoming project roadblocks.

 

Functionality

Multi Criteria Drug Design

  • Generate ideas based on multiple design criteria we provide or by integrating Muse Invent with other scoring tools you choose (in house ADME models, 3rd party CADD tools, etc..)
  • Elaborate fragments in the context of a protein binding site for fragment based drug design
  • Choose to preserve either scaffolds or R-groups during design

Synthetic Feasibility

  • New with Muse Invent:  Create drug candidates and novel intellectual property ideas based on a library of reactions and reactants: ideas that are not only synthesizable but also include the necessary synthesis pathway.
  • Never produces chemically invalid structures and chemically reactive or undesirable groups are automatically filtered out

Scoring Function for Multi-Parameter Optimization

TriposScore is an optional scoring function that can be used with Muse Invent for ligand based multi-criteria drug design. Developed in collaboration with AstraZeneca, TriposScore has been extensively validated in drug discovery projects. TriposScore uses a rigid 3D template and takes into account shape and pharmacophore similarity but also includes many more design criteria (E.g. cLogP, MW, TPSA, Lipinski Counts, Rotatable Bond Counts, etc…).

Muse Invent and TriposScore can be easily integrated with ANY scoring function, allowing the user to incorporate 3rd party or in-house criteria and models (computational chemistry programs from 3rd party vendors).

Muse Invent schematic

Muse Invent's evolutionary operators generate design ideas which are scored before choosing those ideas which optimize the design criteria. Multiple iterations continuously improve each generation.

System Requirements

Muse Invent will run on PC hardware running any of the following: 

  • Windows 7

Minimum configuration: 1.5 GHz processor with 1 GB of RAM, Hardware Accelerated Graphics Card

Recommended configuration: I5 or i7 Multi-Core Processor with 2 GB of RAM, NVIDIA Graphics Card

 

Muse Invent will run on PC hardware running the following Linux operating systems:

  • RHEL 6 (64 bit only)

Minimum configuration:  1.5 GHz processor with 1 GB of RAM, Hardware Accelerated Graphics Card

Optimal configuration: 5 or i7 Multi-Core Processor with 2 GB of RAM, NVIDIA Graphics Card