Fragment-based Optimization

Fragment-based Optimization is a powerful method for designing new potential drug molecules. Accelrys offers a number of computational tools applicable to this method:

• Library Design and QSAR modeling tools rapidly prioritize the almost limitless list of commercially available drug fragments and synthetically tractable starting materials
• Pharmacophore and Fragment tools describe the three-dimensional positioning of functional groups responsible for a drugs activity, and can be used to select and guide the placement of fragments to generate novel lead compounds

Related Software and Services

• Discovery Studio Pharmacophore Modeling and Analysis Software includes an extensive tool set for pharmacophore modeling, conformational sampling, pharmacophore ranking, 3D database management, and more. Related Software modules include
  • DS De Novo Ligand Builder - Use pharmacophores to guide the placement of fragments and generate novel lead compounds
  • DS Structure Based Pharmacophore (SBP ) - Generate pharmacophore models from protein structures
  • DS Catalyst Hypothesis - Create phamacophore models from a series of known ligands
• Discovery Studio, QSAR, and Library Design software provides a comprehensive set of descriptors and methods for QASR analysis and Library Design.
  • DS QSAR - provides easy access to the hundreds of molecular descriptors, proven in biological systems to correlate with activity
  • DS Library Design - applies QSAR capabilities together with similarity and diversity methods specifically tailored for chemical library design to guide optimal library design