Solutions Case Studies
MDL® Discovery Predictive Science Workflow Solutions
Could any of these compounds have adverse effects?
Assess drug properties when complete experimental data is not available
With MDL® Discovery Predictive Science solutions you can identify promising compounds early in the discovery process and develop candidates that are more likely to succeed. These solutions integrate your proprietary chemical and biological data captured with the MDL® Discovery Experiment Management suite and the publicly available information captured in the MDL® Discovery Knowledge databases.
Phases of predictive science research addressed by MDL applications include:
- Select diverse compounds
- Build predictive models
- Assess metabolic and toxic liability
- Design 3D structures
- Predict bioavailability
- QC HTS data
A company-wide resource
Provide access to validated data, published results, predictive models, and statistical and 3D analysis across all disciplines in a project team including chemists, biologists, toxicologists, and drug metabolism and pharmacokinetic specialists. MDL Discovery Predictive Science solutions make it easier to determine relevant information, save time, and improve decisions.
Powerful tools for lead selection and optimization
MDL offers a broad portfolio of predictive science solutions to assess your data and select promising compounds.
- Validate screening data and select diverse compounds with MDL® ISIS for Excel and Partek®
- Leverage proprietary data and expertise with predictive models built using MDL® QSAR
- Avoid compounds with likely toxic and metabolic liabilities by referencing observed results in MDL® Toxicity Database and MDL® Metabolite Database
White Papers
QSAR Modeling of Drug Binding to Protein - Beta-Lactam Serum Binding and Albumin Binding Affinity
Modeling Blood-Brain Barrier Partitioning Using Topological Structure Descriptors
