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Tox Suite

Calculate Drug Toxicity & Safety Endpoints

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Tox Suite Overview

Predictors & Calculators for Toxicity Endpoints

ACD/Tox Suite provides high-quality, structure-based calculation of toxicity endpoints. Early in silico toxicity screening can help reduce attrition rates of molecular entities that are unlikely to succeed to nomination as a drug candidate. The toxicity profile can also help direct new compound synthesis and focus animal testing requirements.

Tox Suite is a collection of prediction modules that offer insightful, structure-based calculations of toxicity.

    • Predict from structure:
      • Acute toxicity*
      • Aquatic toxicity*
      • Endocrine system disruption
      • Mutagenicity*
      • Adverse effects on organs
      • hERG inhibition*
      • Irritation
      • Physicochemical properties—logP,* logD,* pKa,* aqueous solubility,* etc.

*These modules may be trained with experimental data

  • Assess the reliability of predicted values
  • Search the internal library of experimental data for select models
  • Train prediction models with experimental data to better reflect novel chemical space
  • Include custom models and in-house prediction algorithms
Benefits

Everything You Need in a Toxicity Predictor

Easy to Use

  • Simply draw/import your structure for predictions—easy enough for medicinal, synthetic, and research chemists to use
  • You don’t need to be a software engineer or programmer to train the models

Fast, Accurate, Reliable Results

  • Quickly calculate properties for single compounds or tens of thousands
  • Predictions are based on carefully curated databases of experimental data
  • Easily evaluate the reliability of results with a reliability index, a display of similar structures, and literature references for the original experimental data

Convenient Visualization

  • Visualize substructure/atomic contributions to a property value with color-mapping on the structure (select modules)
  • Quickly identify favorable and unfavorable compounds in a library with user-defined color-coding of results in spreadsheet view

Deeper Insights

  • Identify trends and prioritize compounds easily—create scatter plots, browse, filter, sort, and rank libraries of compounds
  • Make confident decisions with the complete property profile of molecules in one place

Customizable with In-House Data

  • Get the accuracy of in-house models from a commercial product. Use your own experimental data to expand the applicability domain of trainable modules

Expandable to Third-Party Models

  • Create a single environment for predicted data by including third-party and in-house models

Explore the influence of pKa and logP on hERG inhibition potential

Predict the probability of a positive Ames test—color mapped structure highlighting helps identify contributing structure elements.

Calculate lethal dose. Review experimental values for similar structures and add your own data to build reference library.

Assess the probability of irritation potential (Draize test) for both eyes and skin

How it Works

Predictions in Seconds with Tox Suite

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  • 1 Draw/import your structure
  • 2 Select the property of interest
  • 3 Review results and make decisions
  • 4 Conveniently copy/paste results or report to PDF
Customer Reviews
“The best in silico toxicity software I have used. It was very easy to use, and a lot of information could be obtained.”

Tim Tam
Apotex Pharma

“Merck Germany has deployed Percepta Enterprise software at their Research facilities in Germany and North America. It provides in silico tools for the prediction of Physicochemical, ADME and Tox properties, helping support the medicinal chemists in their planning of syntheses and optimization of new chemical entities. Their main reasons for choosing ACD/Labs Percepta Enterprise were its ease of use and, in particular, its configurability and ability to use existing in-house built algorithms.”


Product Features

Toxicity Endpoint Calculator Features

  • Calculate toxicity endpoints for organic molecules from structure (draw in-app, or copy/paste from third-party drawing packages); SMILES string; InChI code; imported MOL, SK2, SKC, or CDX files; or search by name in the built-in dictionary
  • Structure highlighting to indicate sub-structure/atomic contributions (present in some modules)
  • Calculate toxicity endpoints for groups or libraries of compounds and use built-in tools to sort, filter, plot, and rank results
    • Set user-defined label colors
    • Filter results numerically
    • Sort results by ascending/descending values
  • Retrieve results of previously calculated values in your activity history
  • Report results to PDF or copy/paste to your application of choice
  • Download QMRF and QMRF documents for the Mutagenicity (Ames Test) module
  • Train algorithms with experimental data in select modules—acute toxicity, aquatic toxicity, mutagenicity, hERG inhibition, logP, logD, and pKa
  • Add custom models/algorithms and in-house prediction algorithms by connecting to an existing web service using an XML protocol, or with a DLL (available in thin client deployments only)
  • Gain insights into structure-property relationships
  • Understand and modify the pharmacokinetic profile of lead compounds
    • Good/bad indicators for Lipinksi’s rule-of-5, lead-likeness, and toxicity endpoints
  • Identify structural fragments responsible for hazardous activity—hERG inhibition and mutagenicity
  • Modify sets of structures with the interactive optimization tool
    • Generate libraries of analogs with substituent modifications based on an optimal property profile
    • Sort, filter, and prioritize hundreds of structural analogs according to your desired property profile
    • Create and use custom fragment libraries
    • Target synthetically accessible fragments with the built-in retrosynthesis tool

LD50

  • Calculate LD50 (mg/kg) for mice under oral, intraperitoneal, intravenous, and subcutaneous administration; and for rats under oral and intraperitoneal administration
  • Estimate of prediction accuracy
    • Reliability of prediction and display of 5 most similar structures in the internal library with experimental LD50 values
  • Train the model with experimental data

Acute Toxicity Categories

  • Predict the probabilities that LD50 will demonstrate various levels of acute toxicity following oral administration (based on rodent data)
  • Categorize compounds for “Oral Acute Toxicity Hazard” as defined by the OECD (Organization for Economic Cooperation and Development)
    • Hover over the label for details
  • Estimate of prediction accuracy
    • Display of 5 most similar structures in the internal library with experimental values

Hazards

  • Identify fragments that may be responsible for high acute toxicity
    • Color-map on the structure
    • Tabbed results provide detailed information for each fragment
  • Learn how different routes of administration impact toxicity—intravenous, oral, and intraperitoneal
  • Distribution density plot illustrating :
    • The frequency of compounds with different LD50 ranges in the training set
    • Compounds that contain the highlighted fragment
    • T-Test results demonstrating whether the presence of a highlighted fragment leads to a statistically significant increase in toxicity
  • Box and whisker plot of compounds that contain the hazardous fragment compared with the full training set
    • Display of the 5 most similar structures in the internal library with the selected hazardous fragment with experimental values
  • Predict LC50 values (mg/L) for Fathead minnow (Pimephales promelas) and Water flea (Daphnia magna)
  • Predict IGC50 values (mg/L) for Ciliate protozoa (Tetrahymena pyriformis)
  • Estimate of prediction accuracy
    • Reliability of prediction and display of 5 most similar structures in the internal library with experimental values
  • Train the model with experimental data
  • Predict the probabilities of estrogen receptor binding affinity exceeding two different thresholds
    • Classify the compounds by their relative binding affinity for the estrogen receptor compared to estradiol-based on LogRBA
  • Estimate of prediction accuracy
    • Reliability of prediction and display of 5 most similar structures in the internal library with experimental LogRBA values and literature references
  • Predict the probability of a positive Ames test
    • Color-map of atoms/functional groups in the structure that contribute to mutagenicity potential
  • Estimate of prediction accuracy
    • Reliability of prediction and display of 5 most similar structures in the internal library with overall experimental Ames test result
  • Browse the mutagenicity database for:
    • Information about studies conducted with each compound
    • Tested bacterial strains
    • The presence or absence of metabolic activation, and other experimental conditions
  • Train the model with experimental data
  • Estimate the probability of adverse effects (at the therapeutic dose) for blood, cardiovascular system, gastrointestinal system, kidney, liver, and lungs
  • Color-map of structural fragments that contribute to adverse effects
  • Estimate of prediction accuracy
    • Display of 5 most similar structures in the internal library with route, species, and a listing of clinically observed toxic effects.
  • Predict the probability of human ether-a-go-go related gene (hERG) channel inhibition at clinically relevant concentrations (Ki < 10 μM)) using two different models—one based on structural descriptors, and one based on physicochemical properties
    • Simulate how different experimental assays (e.g., conventional or automated patch-clamp, ligand replacement, etc.) impact the measured value of hERG inhibition potential
    • Explore the influence of physicochemical and molecular properties on hERG inhibition potential
  • Explore how physicochemical properties (acid/base pKa, logP) and molecular weight impact hERG inhibition
    • Color “heat map” displays interdependence of hERG inhibition, pKa, and logP
  • Estimate of prediction accuracy
    • Reliability of prediction and display of 5 most similar structures in the internal library with experimental results (inhibitor, non-inhibitor) and literature references
  • Train the model with experimental data

Eye Irritation

  • Calculate the probability of eye irritation in a standard Draize (rabbit) at 100mg and 500mg
    • Statement of applicable rules and description of functional groups that contribute to eye irritation
    • Highlighted contributing structural fragments
  • Estimate of prediction accuracy
    • Display of up to 5 most similar structures in the internal library with experimental values and literature references

Skin Irritation

  • Calculate the probability of skin irritation in a standard Draize (rabbit) at 100mg and 500mg
    • Statement of applicable rules and description of functional groups that contribute to skin irritation
    • Highlighted contributing structural fragments
  • Estimate of prediction accuracy
    • Display of up to 5 most similar structures in the internal library with experimental values and literature references
Deployment/Integration Options

Choose the Deployment Option That Works for You

Desktop/Thick Client

Install ACD/Tox Suite on individual computers to access the thick client which provides a full graphical user interface and access to algorithm training tools for trainable modules.

Batch

Calculate toxicological property predictions for tens of thousands of compounds with minimal user intervention. Batch deployment is compatible with Microsoft Windows and Linux operating systems. Plug-in to corporate intranets or workflow tools such as Pipeline Pilot.

Percepta Portal/Thin Client

Use a browser-based application to predict toxicological endpoints. KNIME integration components are available. Host on your corporate intranet or the cloud. Available for Linux and Windows OS.

PhysChem Suite

Many toxicity endpoints are related to the physicochemical properties of a molecule. That is why we include PhysChem Suite with your purchase of Tox Suite.

More Reasons to Use Tox Suite

Trainable Calculators of Drug Toxicity & Safety Endpoints

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Use curated experimental data to expand the training database and applicability domain of trainable models. The algorithms can be trained even if you aren’t a computational chemist or software engineer.

What's New!

What's New in Tox Suite v2021

  • Add Similarity Index (SI) and the Data-Model Consistency Index (DMCI) values for predicted results, in the Spreadsheet Workspace, for a better understanding of their reliability
  • Calculate the pH value at which a molecule has zero net charge (the isoelectric point)
  • Activate/deactivate extended tool tips from the Expert Panel