Core course
live-streaming
Use and applications of QSAR and read-across
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— Kai Zwingenberger, Medical Director, CSL Behring Inc

"I am doing a lot of predictions at the moment and the course has really helped me in terms of getting familiar with new free tools and given me more confidence to understand predictions".

"Excellent timing, very good supporting materials. A fair and balanced review of public domain versus proprietary resources ... it is excellent value for money."

— Michaela Benton, Researcher Regulatory Affairs,
Crop Protection Division, Battelle UK

"I highly recommend these courses, they are really well taught and I've gained some really useful insights and key knowledge needs in these areas"

— Jason Manton, Principal Toxicologist, Penman Consulting
(posted in LinkedIn) 

"It was wonderfully organized and managed by Peter and Elena.
Intensive courses with exercises, which were helpful to test knowledges and start practices."

— Fanny Boisleve, Responsible of Fragrances and Fragrance materials Safety assessment at CHANEL (posted in LinkedIn)

— Niranjana Krishnan, USA

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12.5 hours split into five sessions run over three and two consecutive days for two weeks.
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October Course
from 14:00 to 16:30 (UK time zone) every day on:
5, 6, 7, 12, 13 October 2021
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Early bird registration fee: £660 + VAT (deadline 2 week before chosen course)
Full registration fee: £760 + VAT

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This course is suitable for toxicologists, chemists, cheminformatic scientists and regulatory specialists wishing to learn more about computational toxicology for internal risk assessment as well as for regulatory purposes.  It also provides a good grounding for scientists and analytical chemists involved in silico assessment of mutagenicity and skin sensitisation for drug impurities / extractables and leachables under ICH M7.

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Breaking down the whole course into short sessions over consecutive days allows you to consolidate what you have learned before the next session and allows you to formulate considered questions. The timing of the course allows for at least 30 minutes of questions per session.

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In addition to the attendance on the live streaming, you receive a copy of the recording for your personal use and all the material related to the course. Finally, the trainer is available at any time during the session or afterwards to answer your course-related questions. 

A certificate of attendance is also available upon request.

Optimal involvement and interactions between the trainer and the trainees are ensured by limiting the number of attendees to 5 per class. The trainees are encouraged to interact, ask and answer questions with the other trainees and trainer.

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A new addition to the curriculum for 2021:

Once the course is completed and you have had a chance to practice, you can schedule a 30 minute one-to-one tutorial to get answers to any outstanding questions you may have uncovered. This is provided free of cost.

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The trainer, Dr. Elena Fioravanzo, is a qualified chemist and a well-recognized scientific investigator in computational chemistry and computational toxicology. She has more than 20 years of experience as a consultant and in providing training on approaches and on specific software. 

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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 5 per class. Registrations will be accepted on a first come, first serve basis. 

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To reserve your place or ask for information, please send an e-mail to training@toxnavigation.com

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Program

Searching for chemical data and evaluate structural similarity

2.5 hours including a 10 minute break

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  • Substance, chemical structure, identifiers

  • Databases

  • Molecular descriptors I

  • Structural similarity

 

Practical examples will be demonstrated using: ChemSpider, OECD QSAR ToolBox, COSMOS DB, EPA Dashboard, ChemTunes•ToxGPS©, ACD/Name©

 

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

Profiling chemical structures, predict properties and evaluate chemical similarity 

2.5 hours including a 10 minute break

 

  • Molecular descriptors II

  • Similarity in property space

  • Structural alerts

  • Statistical models QSARs

 

Practical examples will be demonstrated using: ChemTunes•ToxGPS©, ACD/Percepta©,VEGA, OECD QSAR ToolBox, EPA Dashboard, Danish (Q)SAR Models and Database

 

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

  • Calculate molecular descriptors

  • Calculate structural and molecular similarity​

  • Predict molecular properties

  • Profile chemicals using structural alerts and QSAR models

Generation of QSARs prediction and reliability assessment

2.5 hours including a 10 minute break

 

  • How the relationship between structure and properties can be described

  • Applications in toxicology: overview of endpoints and model types

  • Validation and evaluation of QSARs; the OECD Principles

  • QSAR prediction reports

 

Practical examples will be demonstrated using: ChemTunes•ToxGPS©, ACD/Percepta©, VEGA, Danish (Q)SAR Models

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

  • Generate a QSAR prediction

  • Assess the reliability of a QSAR prediction

  • Generate a prediction reports which could be used for regulatory purposes

Generation of read-across predictions I and II

2 sessions of 2.5 hours including a 10 minute break per session

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  • The read-across concept

  • Tools and frameworks for read-across

  • Forming rational groups of chemicals

  • Finding data for source and target chemicals 

  • Justifying and Reporting Read-Across 

  • Avoiding mistakes

  • Reporting strategies

  • Reduction of uncertainty

 

Practical examples will be demonstrated using: ChemTunes•ToxGPS©, ACD/Percepta©, OECD QSAR ToolBox

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

  • To fill toxicological data gaps based on using read across

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

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  • 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

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More course feedback from our attendees

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"Thank you a lot for ToxNavigation Team for organising this valuable, focused and very interactive training course. It provided very good basis to start applying QSAR and read-across for risk assessment purposes. Many compliments for organising truly interactive atmosphere and addressing many questions from the audience."

Iwona Wilk-Zasadna, Scientific Quality Leader Biopharmaceuticals, CSL (posted in LinkedIn)

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"Really good lectures and learning materials!"

James Radcliffe, Regulatory Toxicologist, Penman Consulting (posted in LinkedIn)

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"Really helpful in explaining the OECD Toolbox – I now feel much more confident in using it.  I learnt a lot on QSAR and read across. Good resources to take away." 

 

"I liked the opportunity to ask questions."

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"Great course and I can’t wait to put my learning into practice.  It worked really well as a virtual course"

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ToxNavigation Ltd. is a company registered in England and Wales. Registered number: 11114004. Registered office: Mole View, 158 Bridge Road, East Molesey, Surrey, KT8 9HW.