posters

Repurposing of drug label information to create actionable intelligence with BioWisdom's Metawise

Paul Bradley and Jane Reed, BioWisdom (now part of Instem)

Collaborative Virtual Organization and Infrastructure for Anti-Malarial Drug Design

Roman Affentranger and Barry Hardy (Douglas Connect), Alessandro Contini (University of Milan), Hugo Gutierrez de Teran (Public Galician Foundation of Genomic Medicine), Jeffrey Wiseman and Matt Clark (Pharmatrope), Jeff Spitzner (Rescentris), Ruben Papoian, William Seibel and Sandra Nelson (University of Cincinnati Drug Discovery Center), Sharon Bryant (Inte:Ligand), Andrew Wilks and Isabelle Lucet (Monash University), and Christian Doerig (EPFL, Lausanne)

CheS-Mapper: Chemical Space Mapping and Visualization in 3D

Martin Gütlein and Andreas Karwath, University of Freiburg, Germany Stefan Kramer, Technical University Munich, Germany

Non-testing strategies – a tiered approach

Ralf Arno Wess, Harlan Laboratories Ltd., Germany

Machine Learning Methods for Peptide Toxicity Prediction

Andrzej Stanisławczyk, AGH University of Science and Technology, Poland Marcin Król, Łukasz Proszek and Mariusz Milik, Selvita SA, Poland

Assessment of the complementarity of machine learning methods in QSAR modeling using AZOrange

Jonna Stålring, AstraZeneca, Sweden Pedro Almeida, EngInMotion Ltd/AstraZeneca, Portugal Scott Boyer, AstraZeneca, Sweden

Predictive uncertainty by analogy – does it make sense?

Ullrika Sahlin, Linneaus University, Sweden Nina Jeliazkova, IdeaConsult, Bulgaria Tom Aldenberg, RIVM, Netherlands Jonna Stalring, AstraZeneca, Sweden Tomas Öberg, Linneaus University, Sweden

In Silico Modelling of Phospholipidosis: Improving Predictive Performance Through the Use of Structural Fragments

Katarzyna Przybylak and Mark Cronin, Liverpool John Moores University, UK

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

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

LoMoGraph (Local Models for Graph Classification and Regression)

Fabian Buchwald, Tobias Girschick, Madeleine Seeland and Stefan Kramer, TUM, Germany

Bioinformatics-based identification of assays that inform on disease hazard

Scott Auerbach, Raymond Tice and Kristine Thayer, National Toxicology Program at NIEHS, USA

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 Wiseman, Pharmatrope, USA

Defining Protein Reactivity Through Electrophilic Chemistry to Allow for Chemical Grouping and Read-Across

Steve Enoch and Mark Cronin, Liverpool John Moores University, UK

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

Mixture Risk Assessment of Atrazine, Chlorpyrifos and Endosulfan

Ahmad Nawaz, George De Sousa and Roger Rahmani, INRA, France

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

In silico pKa prediction

Robert Körner, Iurii Sushko, Sergii Novotarskyi and Igor Tetko, eADMET GmbH, Germany

Data integration. A case study

Nina Jeliazkova, IdeaConsult, Bulgaria

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 Cologne, Germany

Parallel Structural Graph Clustering

Madeleine Seeland, Technical University Munich, Germany Simon A. Berger, Heidelberg Institute for Theoretical Studies, Germany Tobias Girschick, Technical University Munich, Germany Alexandros Stamatakis, Heidelberg Institute for Theoretical Studies, Germany Stefan Kramer, Technical University Munich, Germany

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

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

An Extensive Multi-label Analysis of the ToxCast Data Set

Joerg Wicker, Julian Lemke and Stefan Kramer, TU München, Germany