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 CompuToxDashBoard, Danish QSAR Database 
 

At the end of this session you'll be taught 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: The Danish QSAR Database, The Danish QSAR Models, EPA Dashboard, VEGA, OPERA, T.E.S.T., OECD QSAR ToolBox, ACD/Percepta, ChemTunes-ToxGP

At the end of this session you'll be taught 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: The Danish QSAR Database, The Danish QSAR Models, EPA Dashboard, VEGA, OPERA, T.E.S.T., OECD QSAR ToolBox, ACD/Percepta, ChemTunes-ToxGP

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At the end of this session you'll be taught 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: OECD QSAR ToolBox

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

• To fill toxicological data gaps based on using read across

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Note: The minimum number of attendees per course is 3. If less than 3 attendees are signed up 2 weeks before the start of the course, the course will be rescheduled. In such circumstances, people booked on the course will be offered the option of new dates or a full refund.