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What's New in Percepta

Version 2020

pKa

Experimental data from 600 pharmaceutically relevant compounds was added to the ACD/pKa Classic algorithm to help improve prediction accuracy and expand chemical space coverage.

The prediction algorithm was enriched with Hammet-Taft equations for novel chemical classes (new and complex heterocyclic systems, tautomeric compounds, and novel functional groups) through collaboration with a leading pharmaceutical company. This collaborative project resulted in:

hERG Inhibition

A new prediction model enables exploration of the influence of various parameters on hERG inhibition potential.

Explore the influence of pKa and logP on hERG inihibtion potential with the new prediction model
Explore the influence of pKa and logP on hERG inihibtion potential with the new prediction model

Passive Absorption—Caco-2 Module

This permeability predictor has been re-parameterized through significant expansion of the database—inclusion of novel chemical classes has resulted in an internal database of 1400 compounds (compared with 600 compounds in the previous version).

Bioavailability & PK Explorer modules

These modules have been aligned to ensure that the newest algorithms and models are applied in the calculation of supporting parameters (Volume of Distribution, Elimination Rate, and Solubility).

Reporting

QPRF and QMRF documents provided for the following popular modules:

Download a harmonized QPRF (QSAR Prediction Reporting Format) report for regulatory submissions and substance registration with the European Commission (EC). Associated QSAR Model Report Template (QMRF) documents providing relevant information about the underlying prediction algorithm according to OECD principles for the validation of QSAR models are also available.

Download QPRF reports for logP and logS0
Download QPRF reports for logP and logS0

Many other improvements have also been made to the software. Contact us below to learn more and to discuss updating your software installation.

Previous Software Versions