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.