Core course
eLearning
eLearning
New Approach Methodologies (NAMs) - Application of QSAR and Read-across

 
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We are currently in the process of designing an extended version of the NAMs - Use and Application of QSAR and Read-across course.

 

This will be delivered onto an eLearning platform so that participants can study when they have available time.

We are looking at launching this in October 2022. In the meantime, please feel free to email us for further information.

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teaching & learning activities

  • Recorded lectures

  • Recorded demonstrations of tools

  • Quizzes with feedback

  • Assignments

  • Live session with the tutor for Q&A

  • Discussion forum

COST EFFECTIVE TRaining

  • £700 +VAT per person
    (UK Pounds Sterling)

  • Provides access for one year

materials
provided

  • Presentations

  • List of relevant literature

  • List of relevant resources

Attendees
 

  • For toxicologists, chemists and regulatory specialists; professionals, PhD students, academia and regulators

  • Ideally familiarity with the basic concepts of toxicology safety, hazard or risk assessment

  • Wishing to learn how to use (Q)SAR and read-across for toxicology safety, hazard or risk assessment with a focus on regulatory applications

overview of
course

  • Learn about the current scientific basis and application of read-across and QSAR in toxicology.

  • How to interpret the meaning of (Q)SAR predictions and build a read-across hypothesis and its justification 

  • Regulatory guidelines relevant for these methodologies.

  • The students will get familiar with selected (mostly freely available) software that are used in computational toxicology

AIM of course
 

  • To build knowledge and understanding on how (Q)SAR models and a read-across approach can be used for prediction in toxicology and risk assessment of chemical substances

Tutors
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Elena Fioravanzo

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Peter Russell

Dr Elena Fioravanzo has 30 years experience in cheminformatics and the Managing Director of ToxNavigation - a consultancy utilising the latest methods of computational toxicology to facilitate the chemical risk assessment process. 

 

Elena has presented at many international conferences and has currently 36 papers and 85 posters published.

Peter Russell has over 20 years experience in configuring, demonstrating and training scientists in the use of cheminformatics software and database systems.

Program

Session 1: Toxicology Data Resources

  • Chemical identifiers

  • Toxicology Data Resources


Learning outcome 

 

At the end of this session you should be able to:

  • Be able to understand and use the most common chemical identifiers to ensure accuracy of chemical structures

  • Have some basic practical skills in using selected tools to find relevant toxicological data

Session 2: Molecular descriptors

  • Most common molecular descriptors

  • Structural similarity

 

Learning outcome 

 

​At the end of this session you should be able to:

  • Be able to understand and use the most common molecular descriptors and their use

  • Have some basic practical skills in using selected tools to obtain or calculate molecular descriptors and to evaluate the structural similarity between two chemical structures

Session 3: (Q)SAR models
  • Rule-based models

  • Statistical-based models

  • Combination of predictions to reduce uncertainty

  • Freely available QSAR software for regulatory toxicology

 

Learning outcome 

 

​At the end of this session you should be able to:

  • Be able to understand concepts and principles of rule-based and statistical-based (Q)SAR models and which are the pros and cons of the different methodologies

  • Have some basic practical skills in using selected tools to obtain predicted toxicological properties

Session 4: Interpretation of (Q)SAR predictions

  • Introduction to the main guidelines on how to use and report (Q)SARs

  • The selection of (Q)SAR models best suited for regulatory toxicology

  • How to report (Q)SAR for regulatory toxicology

  • The correct interpretation of (Q)SAR predictions and the description of the associated uncertainty

 

Learning outcome 

 

​At the end of this session you should be able to:

  • Be able to reflect on the strengths and limitations of rule-based and statistical-based (Q)SAR models and their proper areas of use

  • Be able to understand concepts and principles of the validation of (Q)SAR models

  • Have some basic practical skills in interpretation of (Q)SAR predictions and in reporting (Q)SAR for regulatory toxicology

Session 5: Read-across approach

  • The read-across concept

  • Frameworks for read-across

  • Forming rational groups of chemicals: how to find suitable analogues

  • Freely available read-across software


Learning outcome 

 

At the end of this session you should be able to:

  • Be able to understand concepts and principles of read-across and the strategies to identify analogues

  • Have some basic practical skills in using the OECD QSAR ToolBox to obtain toxicological properties predicted with a read-across approach

Registration:

 

To ensure the quality of the training and to allow all the participants to meet their goals the number of attendees is limited to 20. Registrations will be accepted on a first come, first serve basis. 

Session 1 - 2 hours - Searching for chemical data and evaluate structural similarity

  • Substance, chemical structure, identifiers

  • Databases

  • Molecular descriptors I

  • Structural similarity

 

Practical examples will be demonstrated using: ChemSpider, OECD QSAR ToolBox, COSMOS DB, ChemTunes•ToxGPS©, AMBIT

 

At the end of this session you'll be able to:

  • Search chemical databases using a identifier, a chemical structure or a chemical substructure

  • Calculate molecular descriptors

  • Calculate structural similarity