In silico tox
predicting toxicity
  • Integrate disparate sources of toxicity data
  • Mine historical collections of public and proprietary toxicity data
  • Understand and subset the data
  • Build predictive models
  • Identify analogs with toxicity data

Data Mining
rapidly profiling compound characteristics
  • Quickly generate scaffolds identifying substructures associated with a biological response
  • Meaningful classification of large data sets utilizing the chemical hierarchy
  • Exhaustively mine for structural alerts or privileged fragments
  • Compare compounds with toxicity and known drug databases
  • Efficiently finds patterns and outliers

HTS Analysis
finding better leads faster
  • Seamlessly screen for potential problems, e.g. toxicity
  • Browse similar compounds from other sources, for example known drugs databases and commercially available screening sets
  • Uncover general patterns and outliers
  • Rapidly identify qualified lead series

Lead Optimization
structure-activity relationships
  • Generate scaffolds identifying active, or selective, substructures in minutes
  • Understand the activity, or selectivity, relationship of substituents and positioning with R-Group analysis
  • Come up-to speed on a SAR
  • Communicate SAR results with peers

Compound Acquisition
identify qualified compounds for acquisition
  • Select a set of compounds that are similar to known drugs
  • Remove compounds containing substructure alerts
  • Filter compounds on calculated and measured properties
  • Search chemical libraries using scaffolds
  • Cluster and browse chemical libraries for diversity
  • Compare libraries in a side-by-side analysis
  • Compare source compounds with the toxicity databases