Reliable in-silico prediction tools for physicochemical properties, ADME characteristics, toxicity endpoints, structure design, and optimization, in one seamless software platform.
Toronto, Canada (October 24, 2011)—ACD/Labs is pleased to announce the release of ACD/Labs Percepta, an advanced software platform for accurate in silico ADME/Tox and physicochemical property prediction, at AAPS 2011. The next generation of ACD/Labs software, Percepta gives users insight into the relationship between chemical structure and a multitude of ADME, toxicological, and physicochemical properties, judiciously focusing the wet-lab efforts of chemists by eliminating candidates with unsuitable profiles and saving significant resources.
Percepta is the culmination of over 17 years of research and software development efforts in physicochemical, ADME, and toxicity modeling, a legacy often referred to as an industry standard in commercially available, off-the-shelf pKa and logD computation. “Over the years, our predictive models have provided significant value to our customers as both standalone applications and corporate-wide deployments,” says Pranas Japertas, Director of Development, PhysChem and ADME/Tox for ACD/Labs. “The new integrated platform leverages the value of each model, augments the accuracy by adding new and consensus models, and puts a wide variety of powerful features in one modern interface. The structure optimization module now offers a complete range of ADMET filters and expanded capabilities of intuitive project guidance by the user towards the desired end results. Percepta will be an indispensable tool to assist chemists with chemical structure design, lead discovery and optimization, and safety assessment.”
The Percepta platform offers over 25 parameters, ranging from pKa, solubilty, P-gp specificity, BBB, and oral bioavailability to hERG inhibition, CYP450 specificity and regioselectivity, aquatic toxicity, and genotoxicity. It is available as three flexible components, which can be tailored to suit any deployment. Computational chemists and experts in modeling will take advantage of Percepta Predictors that offer in-depth quantitative prediction models with probability values, reliability indexes, and display of similar structures. The accuracy of prediction can be further improved by training the models with in-house experimental data. Broader groups of users will appreciate Percepta Profilers, offering at-a-glance view of multiple parameters, and the ability to screen and profile compounds with color-coded indications that rank predictions according to user-defined thresholds for a specific criteria. A newly integrated spreadsheet view enables the user to filter hundreds of predictions simultaneously, making it easy to collect, share, and report results. The Structure Design Engine appeals to chemists needing to adjust their synthetic approach according to the physicochemical, ADME, or toxicity limitations. Enhanced structure optimization tools allow a straightforward setup of main project objectives, resulting in corresponding addition or modification of substituents. Suggested chemical changes can help scientists improve solubility and permeability, alter compound access to the CNS, reduce potential toxic liabilities, or achieve other user-defined goals. The Structure Design module, historically popular in helping to focus design efforts on safe and efficacious drugs, has been significantly augmented within the Percepta platform.
For a full list of available modules and more details, please visit www.acdlabs.com/percepta.