MedChem Studio™

Advanced data mining and molecule design

Choose a Module:

What is MedChem Studio™?

MedChem Studio is an intuitive medicinal chemistry platform for computational and medicinal chemists supporting lead identification and optimization, in silico ligand based design, and clustering/classifying of compound libraries. Quite simply, it is the industry’s most advanced data mining and ligand based drug design software for discovery research. Fully integrated with MedChem Designer™ and ADMET Predictor™ , chemists now have an unprecedented computer-aided drug design (CADD) capability to see how changes in molecular structures affect not just one or a handful of properties, but over 140 properties from the industry’s top-ranked QSAR property prediction program, providing the most powerful in silico molecule design capability available today.

The 4 Modules of MedChem Studio™ are:

What are we providing with MedChem Studio?

MedChem Studio provides:

  • Visualize and analyze large data sets with an easy-to-use graphical interface
  • 64-bit version available that supports very large data sets
  • Metabolite visualization – quickly process libraries of molecules to depict likely metabolites formed by various CYP isoforms
  • Methods for generating classes and Maximum Common Substructures (MCS)
  • Novel handling of tautomers
  • Perform R Group decomposition
  • Scaffold hopping
    Matched Molecular Pairs Analysis (MMPA)
  • Create “full matrix” virtual libraries using R Table Exploder
  • Enumerate combinatorial chemistry libraries and synthetic reactions
    Perform fast similarity and diversity screens
  • Compute 140+ physicochemical, metabolic, and toxicity predictions with ADMET Predictor – including overall ADMET Risk™
  • Create custom 3D interactive graphs
  • Interactive distribution and 2D and 3D scatters plots
  • Custom 2D and 3D plots using Miner 3D
  • Model applicability domain
  • Ability to create your own QSPR/QSAR models
  • pKa prediction including all microstates
  • Excellent customer support
How is MedChem Studio being applied?

Biotechnology, pharmaceutical, and chemical companies license MedChem Studio for diverse number of applications including:

  • Analysis of high throughput screening data
  • Matched molecule pair analysis and activity cliff detection
  • Clustering compounds into classes containing the same scaffold
  • Maximum common substructure detection (MCS) including Markush MCS
    SAR analysis including R-group creation and analysis
  • Building local databases including property data
  • Similarity searching
  • Creating diverse compounds subsets
  • Enumerating combinatorial chemistry libraries
  • Physicochemical property prediction of real and virtual compounds
  • Calculation of various binding metrics, e.g. lipophillic ligand efficiency (LLE)
  • Metabolite prediction

How do I move forward from here?

Join your peers around the world and begin working with MedChem Studio to generate the insight you can’t measure to make better decisions.

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