ACD/Labs Percepta Predictors
Get an in-depth understanding of structure-property relationships with ACD/Labs' fully powered predictive models for physiochemical and ADME properties,
and toxicity endpoints.
The predictors are a collection of expert modules built for comprehensive evaluation of structure-property relationships. The advanced algorithms that power
these predictions have been built on the combined strengths of ACD/Labs and Pharma Algorithms (the companies merged in 2009). In the Percepta platform we have brought
together our joint experience and expertise to provide the best from all models, and the fastest, most accurate predictions in almost two decades of development.
Available Modules
We offer a broad collection of powerful prediction modules for physicochemical properties, ADME outcomes, and toxicity endpoints. Customize your own suite of
tools by combining any number of modules below.
| 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
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| 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
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| LogD Module |
- Calculate the distribution coefficient (logD) at any pH (pH 0–14), with or without ion-pair partitioning
- View results in tabular/graphical form with % ionic species at given pH values
- Calculate the % dominant form in aqueous and organic phases
- Calculate BCF and Koc at any given pH
- Train the model with experimental values to improve predictions for proprietary chemical space
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| 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
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| 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)
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| Distribution Module |
- Estimate the strength of drug binding to human plasma proteins, and their apparent volume of distribution (Vd)
- Read the Product Data Sheet
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| Cytochrome P450 Inhibitors Module |
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| 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
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| Maximum Recommended Daily Dose Module |
- Approximate an estimation of the maximum oral dose of drug that can be used in the clinic
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| Endocrine System Disruption Module |
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| 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
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*Trainable modules.
ACD/Labs Product Suites
The Percepta prediction modules are available as bundles to offer cost savings for multiple modules, and provide related modules as a package. These include the
ACD/Impurities Package for Toxicity, ACD/PhysChem Suite, ACD/ADME Suite, and ACD/Tox Suite among others.
Predict properties from simple structure input
A variety of input parameters (name, 2D structure, or SMILES string) provide predicted results.
Evaluate predictions in single structure or spreadsheet view
With each module you have the ability to view details of the prediction for a single structure, and interactively adjust parameters of interest (where applicable).
Each module offers different prediction-specific tools/information including:
- Colour coded mapping on the structure to highlight atomic/substructure contributions
- Interactivity with structures to assess contributions from different structural elements
- Graphs showing the effect of pH
- Calculation protocols
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 predictions using reliability index and similar structures
Each module provides either a probability or reliability index for the prediction. Use these numbers to assess confidence in the predicted result. Display of up to 5 of
the most similar values from within the training set (with literature data and references) offer the ability to judge the relevance of the training set to your chemical space.
Train models with in-house experimental data
To better reflect proprietary chemical space and improve prediction accuracy, a number of the prediction modules (see table below) offer the ability for you to train
the prediction model with experimental data. Training is user-friendly and may be switched on, off, or certain training sets used for different prediction, giving you full
control.
Apply different models
We offer a number of different models for the prediction of logP and pKa—ACD/Labs classic, ACD/Labs GALAS, and, for the first time, a consensus model
for logP prediction. Evaluate and investigate predictions from the different models and use the most appropriate for the calculation of ADME properties.
Include your own algorithms
Expand the existing utilities of Percepta platform products by including custom models using our integration plug-in. Either connect to an existing
web service using an XML protocol, or include your models in the form of a DLL.
