MedChem Studio™

Advanced data mining and molecule design

Resources

Effortless R Table Generation & R Group Analyzer

MedChem Studio can build R tables using only a molecule list as input:

  • Scaffolds and R groups are determined automatically
  • You can extract SAR by isolating molecules that differ at only a single specified R group
  • Each fully customizable table can be exported to Excel or other software application
  • R group columns can be sorted for easier SAR detection
  • R group pairs allows you to analyze your chemical data by visualizing the effects of various substitutions on molecule properties

R Group Analyzer

With this tool, you can convert a traditional R table spreadsheet into one that shows unique substituents at each R position along with the average substituent properties (e.g., activity, logP, etc…) and distribution charts.

Querying

MedChem Studio contains a powerful and robust query language that offers multiple options for selecting molecules containing specific molecular features and/or properties:

  • Substructure queries can be sketched using the integrated MedChem Designer™ software
  • Property queries can be encoded with our easy-to-use Query Wizard
  • Use the internal list of special named queries (e.g., aromatic ring count, atom count, or largest ring size)
  • Queries can be easily combined using logical operators

Similarity Searching and Diversity Selection

MedChem Studio easily performs similarity searching or diversity selection:

  • Similarity searching allows you to find molecules similar to a query molecule to help expand your SAR
  • Calculate similarities using molecules in the open document or an external file
  • Customize scores by modifying the similarity metric (e.g., Tanimoto, Euclidean, or shared keys) or fingerprint type
  • Diversity selection can be utilized to find suitable screening compounds from a large library

Benefit from these additional Basic Module features:

  • Structure Standardization
    • “Clean up” structures so that they are represented in a consistent manner:
      • Generate and export Kekule SMILES strings
      • Counterions and salts can be removed from multi-component molecules
      • Generate canonical SMILES strings
  • Convert file formats (e.g., SMILES to SD)
  • Filtering
  • Maximum Common Substructures
  • 2D Coordinate Generation
  • Command Line Option
  • Pipeline Pilot™ Integration
  • Add comments and export with various files
  • … and more!