In-Silico Screening using PhysChem, ADME, and Toxicity Predictions

With accurate prediction of physicochemical properties, ADME parameters, and toxicological endpoints the ACD/Percepta platform offers a number of solutions for fast and convenient compound profiling and screening of small molecule libraries.

High Throughput Chemical Screening (HTCS) for Hit Selection in Early Discovery

Screening of tens of thousands of compounds can be achieved in minutes using ACD/Labsí Windows or Linux-based batch prediction modules, with minimal operator intervention. Results can be exported in a number of formats for further analysis.

Batch predictors may also be plugged into a variety of workflow tools (including Accelrysí Pipeline Pilot) as part of a larger library screening process.

Easy training of the prediction modules with experimental data means that the model applicability domain can be expanded to cover novel compound space.

View the full list of predicted properties:

PhysChem Modules ADME Modules Toxicity Modules
Absolv Cytochrome P450 Inhibitors* Acute Toxicity*
Aqueous Solubility* Cytochrome P450 Substrates* Aquatic Toxicity*
Boiling Point Distribution* Endocrine System Disruption
LogD Maximum Recommended Daily Dose Genotoxicity*
LogP* Oral Bioavailability Health Effects
pKa* Passive Absorption hERG Inhibition*
Sigma P-gp Specificity* Irritation
Other PhysChem Descriptors PK Explorer
Regioselectivity of Metabolism
Blood Brain Barrier Permeation

Medium Throughput In Silico Screening

The spreadsheet interface of the Percepta prediction modules and Profilers offers tools for conveniently profiling tens to hundreds of compounds.

  • Automatically calculate multiple endpoints upon import of an SDfile. User data can also be imported to aid the screening process.
  • Easily visualize results in a single interface through customizable color-coded thresholds.
  • Analyze results with various graphing and filtering, to help sort and rank compounds.
  • Conveniently export results either as an SDfile or to Microsoft Excel for further analysis.
  • Automatically generate a PDF report containing structures and calculated results at the click of a button.

Profiler tools allow the complete molecular property profile of molecules to be reviewed and analyzed in a single interface; while prediction modules offer detailed insights for decision-support.

Screening for Lead Optimization

Both the Profiler products and the ACD/Structure Design Engine can help focus synthetic efforts on analogs that meet property requirements. Screening of 1–100 compounds is easily achieved with the Percepta profiling tools (described above). The addition of Structure Design Engine functionality offers the capability to probe novel chemical space through modification of substituents to meet physicochemical and ADME requirements. The safety profile of generated analogs can be predicted to provide a ranking of analogs for synthesis.