Software

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

Molecular Modeling and Simulation

Muse Features Tour

Molecular Invention Driven by Multi-Criteria Optimization

Specialized 3D views of invention results

Muse provides users with multiple ways to visualize and drill down into results of inventions. For example, specialized 3D view of invention results allows users to quickly assess the degree of interaction and fit in an active site in docking based inventions, or the degree of shape and chemical feature similarity in ligand based inventions.

Structure-Activity Maps (SARMaps)

Structure-Activity Maps (SARMaps) in Muse are 2D plots where similar compounds or clusters of compounds are placed close together, enabling users to easily visualization an entire dataset and find interesting compounds.

Spreadsheets views with user-defined color coding

The spreadsheet view provides capabilities for color coding based on user-defined parameters to easily display the degree of fit with design criteria.

Webinars

Explore some of our recent webinars

View this recording of the recent webinar 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®

Identification And Optimization Of Lead Candidates

Muse is a molecular design workflow designed to accelerate the identification and optimization of lead candidates, and enable rapid, multi-criteria drug design. Using Muse, CADD Scientists and Medicinal Chemists identify novel structures, scaffolds, or side-chains that meet specific design objectives. With Muse, scientists can:

  • Explore Lead- and Scaffold-Hopping
  • Invent New R-Groups around a fixed scaffold
  • Generate ideas that meet multiple design criteria
  • 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

Scoring Function for Multi-Parameter Optimization

TriposScore is an optional scoring function that can be used with Muse for ligand based multi-critera 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 and TriposScore can be easily integrated with ANY scoring function, allowing the user to incorporate 3rd party or in-house criteria and models (E.g. Surflex-Dock, Topomer CoMFA or Topomer Search from Tripos, or computational chemistry programs from 3rd party vendors).

 

 

 

 

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

 

 

 

 

 

Key Benefits

Ease of Use

  • Intuitive and easy to use for medicinal chemists, casual modelers and expert computational chemists

Multi-Criteria Drug Design

  • Generate ideas based on multiple design criteria you choose by integrating Muse with other scoring tools (e.g. docking, ADME prediction, etc.)
  • Design new candidates that mimic the shape and pharmacophore features of your lead structures
  • 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

  • Rich and complete palette of chemical structure mutation operators ensures druglike structures are suggested
  • Never produces chemically invalid structures and chemically reactive or undesirable groups are automatically filtered out

System Requirements

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

  • Windows 7
  • Vista (32 bit only)
  • Windows XP

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

  • RHEL 5 or 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