One program with multiple in silico tools for approaching complex risk assessments using a weight of evidence approach.

FlexFilters Methodology

The FlexFilters platform enables the user to execute and integrate various computational toxicology tasks including read-across, molecular fragment handling, descriptor calculations, QSAR modeling, and predictions.

Endpoints and Models

Evaluate the following endpoints with QSAR Flex:

Carcinogenic Potency of N-Nitrosamines more

Molecular Properties

Ecotoxicity

Supporting Evidence
Data Curation

Curation of chemical data is a crucial starting step in any workflow and is carried out in QSAR Flex using the DataKurator tool.

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Annual License

for routine testing needs
  • Unlimited Queries
  • Yearly Renewal
  • Local Installation
  • Software Updates Included
Best Value

Consulting

for minimal testing needs
  • Results and Reports Provided
  • Optional Expert Review
  • No Installation Required
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License packages are customized to meet the needs of the user. Factors that affect pricing include length of license, number of endpoints, and number of users. Please contact us to request a quote.

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Related Research

2023, Poster, QSAR Flex

Improving Ecotoxicity QSAR Models Through Modular Integration of Expert Rules, Physicochemical Properties and Molecular Fragments

21 Jun 2023

The FlexFilters platform provides a flexible and modular solution to address the challenges in the field...

2023, Poster, QSAR Flex

Exploring Local Structural Environments of Nitrosamine Analogs to Improve Carcinogenicity Read-Across Assessments

21 Mar 2023

In this study, we evaluated the effect of adding additional N-nitrosamines to the existing QSAR Flex...

2023, Poster, QSAR Flex

Exploring Toxic Structural Features and Properties of Extractables and Leachables

21 Mar 2023

A system of QSAR models, databases, and toxicity alerts has been developed to aid in the...

2023, Publication, QSAR Flex

Scalable quantitative structure–activity relationship systems for predictive toxicology

19 Jan 2023

Our objective is to recognize QSAR system scalability in a broader context....

2022, Collaboration, Poster, QSAR Flex

Assessing Carcinogenic Potency of Untested Nitrosamines

21 Mar 2022

The carcinogenic potency of untested nitrosamines were identified with the help of surrogates....

2022, Poster, QSAR Flex

A New Structural Similarity Method to Identify Surrogate Compounds for Assessing the Carcinogenicity of Nitrosamine Impurities

21 Mar 2022

This study sought to develop a computational local similarity method to more objectively and efficiently calculate...

Search for surrogates based on whole structure similarity or localized, fragment-based similarity.

Batch processing for analog-based assessments.

Analyze surrogate similarity using the Cross-Similarity Matrix.

Investigate experimental data of surrogates.