Batch Modules for ACD/Percepta

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

The batch predictive modules offered on the Percepta platform use the Algorithm Launching Pack (ALP) batch server to provide predictions for tens of thousands of predictions with minimal operator intervention. Batch modules are compatible with Microsoft Windows and Linux operating systems, with no inherent limits to the number of predictions that can be carried out.

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).

Our customers employ Batch modules to screen compounds; provide property calculations to colleagues in certain departments or organization-wide over corporate internet/portals; plug-in to workflow tools such as Pipeline Pilot; and build more complex prediction models.

Available Modules

Aqueous Solubility Module
  • Calculate pH dependent aqueous solubility, intrinsic solubility, and solubility of the chemical dissolved in pure (unbuffered) water at 25°C and zero ionic strength
  • View results in tabular/graphical form as a function of pH with references to experimental research
  • View tabular/graphical representation of % ionic species at given pH values
  • View and select appropriate tautomeric forms
  • Include melting point data for solids
  • Train the model with experimental values to improve predictions for proprietary chemical space
Boiling Point Module
  • Predict the vapor pressure of organic compounds as a function of temperature, boiling point temperature, or pressure
  • Estimate boiling point at atmospheric pressure
  • Calculate enthalpy of vaporization at 760 mmHg
  • Calculate flash point
Other PhysChem Descriptors
  • Adsorption Coefficient (Koc)
  • Bio-Concentration Factor
  • Density
  • Freely Rotatable Bonds
  • H-Bond Donors and Acceptors
  • Index of Refraction
  • Molar Refractivity
  • Molar Volume
  • Molecular Weight
  • Parachor
  • Polar Surface Area
  • Polarizability
  • Rule-of-5
  • Surface Tension
Sigma Module
  • Calculate the Hammett electronic substituent constant (σ, sigma) for selected fragments of a molecule, or substituents
  • Calculate only inductive and resonance sigma constants (option)
P-gp Specificity Module
Distribution Module
  • Estimate the strength of drug binding to human plasma proteins, and their apparent volume of distribution (Vd)
  • Read the Product Data Sheet
Cytochrome P450 Inhibitors Module
Cytochrome P450 Substrates Module
  • Calculate the probability that your compound will be a substrate of one of the five major drug metabolizing enzymes—CYP3A4, CYP2D6, CYP2C9, CYP2C19, and CYP1A2
  • Read the Product Data Sheet
Maximum Recommended Daily Dose Module
  • Approximate an estimation of the maximum oral dose of drug that can be used in the clinic
PK Explorer Module
hERG Inhibition Module
Genotoxicity Module
Acute Toxicity Module
Aquatic Toxicity Module
Irritation Module
Endocrine System Disruption Module
Health Effects Module
  • Predict the probable toxicity of a compound on particular organs or organ systems based on long term organ specific toxicity studies encompassing various species and routes of administration
  • Read the Product Data Sheet

*Trainable modules.

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

For more information or to request a demo, contact us.