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File Repurposing of drug label information to create actionable intelligence with BioWisdom's Metawise
Paul Bradley and Jane Reed, BioWisdom (now part of Instem)
File 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)
File CheS-Mapper: Chemical Space Mapping and Visualization in 3D
Martin Gütlein and Andreas Karwath, University of Freiburg, Germany Stefan Kramer, Technical University Munich, Germany
File Non-testing strategies – a tiered approach
Ralf Arno Wess, Harlan Laboratories Ltd., Germany
File 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
File 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
File 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
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
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 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 LoMoGraph (Local Models for Graph Classification and Regression)
Fabian Buchwald, Tobias Girschick, Madeleine Seeland and Stefan Kramer, TUM, Germany
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 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
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 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 Mixture Risk Assessment of Atrazine, Chlorpyrifos and Endosulfan
Ahmad Nawaz, George De Sousa and Roger Rahmani, INRA, France
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 In silico pKa prediction
Robert Körner, Iurii Sushko, Sergii Novotarskyi and Igor Tetko, eADMET GmbH, Germany
File Data integration. A case study
Nina Jeliazkova, IdeaConsult, Bulgaria
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 Cologne, Germany
File 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
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 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 An Extensive Multi-label Analysis of the ToxCast Data Set
Joerg Wicker, Julian Lemke and Stefan Kramer, TU München, Germany
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