MedChem Studio™

Advanced data mining and molecule design


  • In silico design, synthesis, & testing of Cyclooxygenase (COX) inhibitors

    6.24.14 - Following the success of our earlier NCE project, which focused on the design of antimalarial molecules, we sought to utilize our ADMET Design Suite™ to design novel compounds that inhibit both forms of the COX enzyme to some extent but still favor COX-2. admet predictor medchem studio gastroplus

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  • Matched Molecular Pairs Webinar

    3.20.13 - This webinar describes algorithms for the rapid and automatic extraction of Matched Molecular Pairs (MMPs) from large chemical data sets and for converting these pairs into structural transformation rules that can be used to improve potency and ADMET properties during lead optimization. admet predictor medchem studio

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  • Quickly identify unique SAR features that greatly enhance potency
  • The average change in property value is the expected size of the property change when the transformation is applied to another molecule
  • Similarity calculations are based on MCSs, not fingerprints, allowing intuitive molecule alignments and highlighting of structural differences
  • One can specify a similarity cutoff in exact atom/bond counts, rather than a difficult-to-interpret Tanimoto score
  • MedChem Studio automatically creates a SMIRKS string that encodes each transformation rule:
    • These rules can be added to our “Combinatorial Transform…” feature to generate novel molecules potentially containing the desired change in property value

Find Structure-Activity Relationships & Keys

Visualize structural relationships between molecules using an intuitive network viewer:

  • Navigate pathways of structural changes to uncover important activity patterns
  • Facilitate scaffold hopping by quickly identifying all observed changes in a key core structure

Keys (“descriptors”)

MedChem Studio can be used to view molecule fragments (keys) that have been generated for a particular class The analysis of the molecule fragments can be used to generate SAR information about the class.

Database screening

Create libraries in a MedChem Studio proprietary format for very fast MMP generation and searches!

  • One-time procedure to format any in-house or commercial compound library
    • Input file can be SDF, SMILES, or .ctk format
  • Search libraries using Name/ID, structure, property, or MMP similarity queries
  • Perform MMP screen against one or more desired target libraries
    • Useful for assessing compound novelty and potentially for predicting side effects
    • Screen hundreds of thousands of compounds in less than a minute!