Batch Modules for PhysChem, ADME, and Toxicity Predictions

Generate fast and accurate predictions for tens of thousands of compounds in one batch.

Now Shipping on the New ACD/Percepta Platform

With the release of our version 2012 software, our PhysChem, ADME, and Tox tools have been migrated to the new ACD/Percepta platform. Our Batch modules can now be found under Batch Modules for ACD/Percepta.

Existing software users, review our Release Version 2012 Information or contact ACD/Labs to discuss migration plans. This product was retired in June 2012; as per our End-of-Life Policy, technical support will be provided until June 2014.

ACD/Labs' Batch modules employ the ALP (Algorithm Launching Pack) batch server to provide tens of thousands of predictions for compounds with minimal operator intervention. To increase the accuracy of predictions for any set of structures, many modules offer the capability to train predictive models with in-house experimental data, extending the model’s domain of applicability (see individual desktop product information for trainable modules).

There are no inherent limits to the number of predictions that can be carried out. The PhysChem, ADME, and Toxicity batch modules are available for Microsoft Windows and may be run from the Windows command line. The PhysChem batch module is additionally supported on Linux platforms.

See the full list of physicochemical and molecular properties available for prediction:

  • Aqueous Solubility
  • Adsorption Coefficient (Koc)
  • Boiling Point
  • Bio-Concentration Factor
  • Density
  • DMSO Solubility
  • Freely Rotatable Bonds
  • H-Bond Donors and Acceptors
  • Index of Refraction
  • LogD
  • LogP
  • Molar Refractivity
  • Molar Volume
  • Molecular Weight
  • Parachor
  • pKa
  • Polar Surface Area
  • Polarizability
  • Rule-of-5
  • Sigma
  • Surface Tension

See the full list of modules available for prediction of ADME properties.

See the full list of modules available for prediction of toxicity endpoints.

For more information about individual modules see the desktop product—ACD/PhysChem Suite, ACD/DMSO Solubility, ACD/ADME Suite, ACD/Tox Suite.

Additional Resources

Compatible File Formats for Import/Export

Module Format
PhysChem Batch Modules *.sdf, *.rdf, *.txt, *.csv
ADME Batch Modules *.sdf, *.rdf, *.txt
Tox Batch Modules *.sdf, *.rdf, *.txt