2020 Meeting DrugDiscovery.NET

3rd In Silico Toxicology Conference 2022

29 September 2022, 8.30-6pm UK/BST, held via Zoom, free and open to all
Twitter: #tox2022

UPDATE 1 October: Recordings available on Youtube!

An event with free registration, open to all, to foster the In silico Toxicology Community in the UK, Europe and beyond. Scientific contributions are welcome as are those on ongoing work, regulatory aspects, industry perspectives, databases, relevant software, etc. in the field.

Supported by the British Toxicology Society (BTS), Lhasa Ltd., the Cambridge Alliance on Medicines Safety (CAMS) and the Royal Society of Chemistry Chemical Information and Computer Applications Group (CICAG).


Title and Speaker
8.30Welcome and Introduction to the Day
Andreas Bender, Centre for Molecular Informatics, University of Cambridge
 Session 1: In Silico Toxicology Consortia and Projects
8.35The European ONTOX Project: Ontology-Driven and Artificial Intelligence-Based Repeated Dose Toxicity Testing of Chemicals for Next-Generation Risk Assessment
Mathieu Vinken, Vrije Universiteit Brussels - slides
9.00International Cooperation in Sustainable Open Science Knowledge Infrastructure Supporting Predictive Toxicology and Risk Assessment
Barry Hardy, Edelweiss Connect - slides
9.25PrecisionTox: Identifying Molecular Biomarkers of a Chemical Hazard using New Approach Methodologies
Xiaojing Li, University of Birmingham - slides
9.50Are Cell Painting and High Through Transcriptomic Robust for Next Generation Risk Assessment? Emerging Collaborative HESI Project on Hepatotoxicity
David Rouquie, Bayer Crop Science
(brief break before next speaker)
 Session 2: Approaches (1) - Predictive Modelling, -Omics, Sensitisation Thresholds, Animal Data Concordance
10.30Interpreting Neural Network Models for Toxicity Prediction by Extracting Learned Chemical Features
Moritz Walter, Sheffield University - slides
10.55Deriving Time-Concordant Event Cascades From Gene Expression Data in DILI (further reading)
Anika Liu, University of Cambridge - slides
11.20Dermal Sensitisation Thresholds as an In Silico Tool Within a Toxicological Risk Assessment (further reading)
Martyn Chilton, Lhasa Ltd. - slides
11.45Statistical Analysis of Preclinical Inter-Species Concordance in the eTOX Database
Peter Wright, University of Cambridge - slides
(brief break before next speaker)
 Session 3: Approaches (2) - Pharmacokinetics (PK), MIEs
12.30Machine Learning Models for Predicting Human in vivo PK Parameters Using Chemical Structure and Dose (further reading)
Filip Miljkovic, AstraZeneca - slides
12.55Using PBK Models to Reduce Kinetic Uncertainty in Regulatory Risk Assessment
Ross Kelly, Syngenta
13.20An In Silico Workflow Integrating Physiologically-Based Pharmacokinetic Modelling and In Vitro Transcriptomic Data to Derive a Health-Based Guidance Value for Perfluorooctanoic Acid
Arthur de Carvalho e Silva, University of Birmingham
13.45Structure-Based Prediction of Molecular Initiating Events - Where Are We?
Gerhard Ecker, University of Vienna
(brief break before next speaker)
 Session 4: Applications - Chemicals, Pharma, Consumer Goods, Food
14.30The Use of Bioactivity Descriptors for In Vivo Toxicity Prediction
Jennifer Hemmerich, BASF
14.55Towards Causal Modelling of Drug-Induced Toxicity for Preclinical to Clinical Translation
Jitao David Zhang, F. Hoffmann-La Roche AG - slides
15.20Evaluating PROTAC Safety - How to do it, and Where can Cell Morphology and In Silico Methods Help? (further reading)
Kevin Moreau, AstraZeneca
15.45In Silico Toxicity Prediction for Pre-Clinical Drug Discovery
Layla Hosseini-Gerami, AbsoluteAI - slides
16.10Application of QSAR in the Food Sector: The Case of Packaging Chemicals as an Example
Serena Manganelli, Nestle Research
16.35Prospectively Validated Virtual Human Platform Enabling High-Accuracy Early Predictions of Clinical Efficacy and Toxicity for Novel Therapeutics (further reading)
Bragi Lovetrue, Demiurge Technologies
 Session 5: Read-Across: Fundamentals and Applications
17.00Quantitative Assessment of Similarity for Read Across (further reading)
Cathy Lester, Procter&Gamble
17.25Read-Across: Practical Implementations and Case Studies
Elena Fioravanzo, ToxNavigation
18.00Conference Close

Any questions about the event or you are working in the predictive toxicology field and would like to present on the next occasion? Please contact Andreas Bender, thanks a lot! -Andreas