Facilitate Drug Discovery From Hit Discovery to Late-stage Optimization

Structure-Based Design (SBD) and the related Fragment-Based Design (FBD) are well established strategies in the rational development of small molecule drugs. Knowledge of how a small molecule binds into a protein affords considerable advantages, both in terms of prioritizing compounds for early stage screening, through to optimizing potency and selectivity.

BIOVIA Discovery Studio delivers a comprehensive, scalable portfolio of scientific tools, including GOLD from the Cambridge Crystallographic Data Centre (CCDC), to support and assist SBD and FBD strategies from hit discovery to late-stage lead optimization.


  • Analyze and prepare 3D structures (e.g., PDB, X-ray structure, homology model) for SBD
  • Automatically build neighboring molecules based on crystal packing and analyze their interactions
  • Predict residue ionization states at chosen pH
  • Identify and study putative ligand binding sites
  • Prepare ligands with extensive set of characteristics and calculate 3D coordinates
  • Generate ligand conformations
  • Filter ligands based on drug-likeness, molecular properties, or to remove undesirable groups or features

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