Core course
company specific
Use and applications of QSAR and read-across
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— Fanny Boisleve, Responsible of Fragrances and Fragrance materials Safety assessment at CHANEL (posted in LinkedIn in July 2020)

During the Covid period, with my team we had the opportunity to experiment a very good training with ToxNavigation to better understand how we can use QSAR and read-across.
It was wonderfully organized and managed by Peter and Elena.
Intensive courses with exercises, which were helpful to test knowledges and start practices.
The 5 sessions were recorded and they are part of the tool provided by ToxNavigation. That is a very useful tool ! When 2 weeks later you are alone face to the tool and you don’t remember where you have to click to collect the data, you are happy to watch again this part of the training!

The Company Specific course is for up to five attendees and based on the standard "Use and
Applications of QSAR and Read-across" course.

The company specific course has these additional benefits from our standard course:

  • The content can be modified to include relevant chemistry and toxicology endpoints

  • Allows the attendees the freedom to ask confidential questions to the tutor

  • The convenience of choosing the dates on which the course is run.

The course can be run either on-site over two days or as a video live-streamed course 

of 12.5 hours split into five 2.5 hour sessions.

For both on-site and live streamed courses, the sessions are recorded and delivered to the attendees along with all materials 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.

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. 

The price of the course would depends on the amount of requested bespoke preparation but would start from £3,250 per course

 

Registration

To book a course or ask for information, please send an e-mail to training@toxnavigation.com

Typical Program

Searching for chemical data and evaluate structural similarity

2.5 hours including a 10 minute break for live-streaming or day 1 for on-site

  • Substance, chemical structure, identifiers

  • Databases

  • Molecular descriptors I

  • Structural similarity

 

Practical examples will be demonstrated using: ChemSpider, OECD QSAR ToolBox, COSMOS DB, 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 for live-streaming or day 1 for on-site

 

  • 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, 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 for live-streaming or afternoon day 1 / day 2 for on-site

 

  • 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

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 for live-streaming or day 2 for on-site

  • 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

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

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

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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.