Ligand-Based Design

Ligand Based Design is a powerful method to rapidly identify new potential drugs.  Accelrys' ligand-based design solutions are based on Catalyst, the gold standard in pharmacophore modeling. For the numerous therapeutically relevant drug targets with undetermined active site geometries, pharmacophore modeling provides an effective mechanism for virtual screening.  Using proven pharmacophore methods, researchers can achieve astounding results from limited data. With the SciTegic Pipeline Pilot platform, automated, easy-to-use workflows can be created that streamline pharmacophore modeling and analysis tasks. Accelrys offers Ligand-based design tools for:

• Pharmacophore hypothesis generation
• Small-molecule conformation sampling
• Ranking pharmacophores
• Including shape descriptors
• Build and search pharmacophore databases
• Workflow Automation

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 Catalyst Hypothesis - Create optimal ligand-based pharmacophore models using two methods: common feature alignment, and activity-based modeling.
  • DS Catalyst Conformation - Select from three top-ranked conformational generation algorithms each optimized for different types of uses
  • DS Catalyst Score - Calculate predicted fit or activity value for each compound to allow for rapid prioritization of leads  and explore multiple ligand mappings
  • DS Catalyst Shape - Integrate information-rich geometric descriptors to accelerate and add chemical diversity to pharmacophore queries
  • DS Catalyst DB Build - Quickly and easily create 3D chemical structure databases of multiple energetically accessible conformations of large compound collections
  • Catalyst DB Search - Rapidly screen hundreds of thousands of potential drug leads
• The Catalyst Component Collection integrates Catalyst tools into the creation of automated, easy-to-use workflows that streamline pharmacophore modeling and analysis tasks.