Discovery Studio

Optimize your drug discovery process with a flexible
application that delivers  predictive science to its
required depth.

Life Sciences Modeling & Simulation

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QSAR and Library Design

Quickly uncover compounds that have the greatest potential of becoming new drugs and then optimize your libraries using Discovery Studio’s integrated QSAR and Library Design tools, which include biologically-proven molecular descriptors as well as Advanced Data Modeling and visualization functionally.

From one easy-to-use graphical environment, you can access:

  • QSAR, fingerprint, and Quantum Mechanics based descriptors
  • Advanced Data Modeling tools (e.g., Bayesian models, multiple linear regression, PLS, Genetic Functional Analysis, and neural networks)
  • Library design and optimization tools (e.g., Pareto optimization, diversity and similarity analysis)
  • In situ lead optimization using classical medicinal chemistry reaction transformations and commercially-available reagents
  • In situR-Group and Scaffold-hopping using molecular fragments derived from commercially-available compounds

Read the Discovery Studio QSAR and Library Design Datasheet

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