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Page Applicability domain and Structural Analogues
Page Load a model and carry out a prediction
Page Special Instructions for Linux users
Page Add authors and date to the QPRF report
Page Create a new QPRF report and enter compound data
Folder Q-edit
Generate QPRF Reports using Q-edit
File An Extensive Multi-label Analysis of the ToxCast Data Set
Joerg Wicker, Julian Lemke and Stefan Kramer, TU München, Germany
File Stepwise D-Optimal design based on latent variables
Stefan Brandmeier, Helmholtz Center Munich, Germany Ullrika Sahlin and Tomas Öberg, Linnaeus University, Sweden Igor Tetko, Helmoltz Center Munich, Germany
File Parallel Structural Graph Clustering
Madeleine Seeland, Technical University Munich, Germany Simon A. Berger, Heidelberg Institute for Theoretical Studies, Germany Tobias Girschick, Technical ...
File Global transcriptional profiling of time dependent multilineage differentiation of human embryonic stem cells and its implications for developmental toxicity assessments
Kesavan Meganathan, Smita Jagtap, Vilas Wagh, John Gaspar, Jürgen Hescheler and Agapios Sachinidis, Institute of Neurophzsiology, University of Köln, Germany
File Kevin Cross
Development of Pharmaceutical QSAR Models for Regulatory Purposes
File Mark Cronin
Using Adverse Outcome Pathways to Group Chemicals into Toxicologically Relevant Categories
File Paul Bradley
Repurposing of drug label information to create actionable intelligence with BioWisdom's Metawise
File Tom Aldenberg
Dependence between Models and Tests in Predictive Toxicology
Folder posters
Download PDF files of posters
Folder Abstracts
Abstracts of accepted speaker presentations
File In vitro embryotoxicity testing with human embryonic stem cells reveals markers for all-trans-retinoic acid.
Smita Jagtap, Kesavan Meganathan, Vilas Wagh, John Antonydas Gaspar, Jürgen Hescheler and Agapios Sachinidis, Institute of Neurophysiology, University of ...
File Data integration. A case study
Nina Jeliazkova, IdeaConsult, Bulgaria
File In silico pKa prediction
Robert Körner, Iurii Sushko, Sergii Novotarskyi and Igor Tetko, eADMET GmbH, Germany
File Using docking-derived protein-ligand interaction descriptors to increase performance of QSAR models for human CYP450 inhibition
Sergii Novotarskyi, Iurii Sushko, Robert Koerner and Igor Tetko, eADMET GmbH, Germany
File Mixture Risk Assessment of Atrazine, Chlorpyrifos and Endosulfan
Ahmad Nawaz, George De Sousa and Roger Rahmani, INRA, France
File Pharmacophore based screening and QSAR analysis of structurally diverse compounds for lead selection and optimization against multiple targets
N.S. Hari Narayana Moorthy, Maria J. Ramos and Pedro A. Fernandes, University of Porto, Portugal
File Defining Protein Reactivity Through Electrophilic Chemistry to Allow for Chemical Grouping and Read-Across
Steve Enoch and Mark Cronin, Liverpool John Moores University, UK
File A Weight-of-Evidence Approach to Prioritisation based on Consensus across Multiple Sources of Information
Roman Affentranger and Barry Hardy, Douglas Connect, Switzerland Glenn Myatt, Leadscope, USA Nina Jeliazkova, IdeaConsult, Bulgaria Matthew Clark and Jeff ...
File Bioinformatics-based identification of assays that inform on disease hazard
Scott Auerbach, Raymond Tice and Kristine Thayer, National Toxicology Program at NIEHS, USA
File LoMoGraph (Local Models for Graph Classification and Regression)
Fabian Buchwald, Tobias Girschick, Madeleine Seeland and Stefan Kramer, TUM, Germany
File Toxicity Prediction using Support Vector Machines and Random Forest Models based on Maximum Common Substructure Based Algorithm
Rama Kaalia, Surajit Ray, Om Prakash, Hitesh Patel, and Indira Ghosh, SCIS, Jawaharlal Nehru University, New Delhi, India
File Elaborate Graph Mining: Exploiting Structural Invariants and Latent Information in Graph Databases to predict REACH-relevant Endpoints
Andreas Maunz, Institute for Physics, Freiburg University, Germany
File In Silico Modelling of Phospholipidosis: Improving Predictive Performance Through the Use of Structural Fragments
Katarzyna Przybylak and Mark Cronin, Liverpool John Moores University, UK