Software Modules to Predict Physicochemical, ADME, and Toxicity Properties from Structure with Percepta Predictors
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Percepta Predictors

A Collection of Expert Modules Built for Comprehensive Evaluation of Structure-Property Relationships

Get an in-depth understanding of structure-property relationships with ACD/Labs' fully powered predictive models for physiochemical and ADME properties, and toxicity endpoints.

  • Percepta Predictors Module: pKa
    Percepta Predictors Module: pKa
  • Percepta Predictors Module: Regioselectivity
    Percepta Predictors Module: Regioselectivity
  • Percepta Predictors Module: LogP
    Percepta Predictors Module: LogP
  • Percepta Predictors Module: Spreadsheet View
    Percepta Predictors Module: Spreadsheet View

Available Modules



PhysChem

ADME

Toxicity

* Trainable modules

Full prediction modules (all modules offer Spreadsheet, Profiling and Structure Design Workspaces)

Predict properties from simple structure input—name, 2D structure, or SMILES string.

Evaluate predictions in single structure or spreadsheet view—each module offers different prediction-specific tools/information including:

Spreadsheet view offers the additional capability to view predictions from all licensed modules in one screen, and a number of graphing, sorting, and filtering tools to rank compounds and aid evaluation.

Assess confidence in the predicted result and relevance to your current project using reliability index, probability and/or displayed similar structures from within the training set.

Leverage scientific knowledge by training models with in-house experimental data—better reflect proprietary chemical space and improve prediction accuracy.

Evaluate and investigate predictions from different algorithms—several different models for prediction of logP and pKa are provided. Choose from ACD/Labs classic, ACD/Labs GALAS, and a consensus model for logP prediction.

One platform for all your prediction results—including custom models and in-house prediction algorithms using our integration plug-in. Connect to an existing web service using an XML protocol, or include models in the form of a DLL.

ACD/Labs Product Suites

Bundles of Percepta prediction modules are available to offer cost savings for multiple modules that support particular workflows, and provide related modules as a package. These include:

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