June 5-9 2011, Noordwijkerhout
The Netherlands
Posters
Cheminformatics
Handling of tautomerism and stereochemistry in compound registration
Alberto Gobbi, Genentech
Fragment based de novo design and ADME/T analysis of dual binding site Acetylcholinesterase Inhibitors for Alzheimer’s disease
Shikhar Gupta, NIPER
Explora: a new language to define powerful structural queries
Thierry G Hanser, Lhasa Limited
Revisiting the dataflow paradigm for chemical information processing
Wolf D Ihlenfeldt, Xemistry GmbH
Optimizing metric properties of protein structure descriptors
Peter Roegen, Technical University of Denmark
Electronic Laboratory Notebook – the academic point of view
Felix Rudolphi, MPI fuer Kohlenforschung
Condensing chemical reactions to pseudo-molecules: an efficient way of reaction mining
Alexandre Varnek, University of Strasbourg
Barcode of small organic molecules and biological molecules
Xianlong Wang, University of Electronic Science and Technology of China
Similarity based virtual screening using frequency-based weightingschemes: effect of the choice of similarity coefficient
Hua Xiang, University of Sheffield
Reaction enumeration and machine learning enhancements for the opensource pipelining solution CDK-Taverna 2.0
Achim Zielesny, University of Applied Sciences of Gelsenkirchen
Dealing with Biological Complexity
New structural alerts for phospholipidosis
Lilia Fisk, Lhasa Limited
Multi-targeting in Alzheimer's disease: from in silico design of secretase inhibitors to in-vivo experiments
Gloria Boursheh, Hebrew University
Integrated Chemical Information
DEGAS – sharing and tracking target compound ideas with external collaborators
Man-Ling Lee, Genentech, Inc.
Analysis of contents in proprietary and public bioactivity databases
Pekka Tiikkainen, Merz Pharmaceuticals GmbH
Analysis of Large Chemistry Spaces
Dataset overlap density analysis
Andreas H. Göller, Bayer Schering Pharma AG
Mining chemical IP with OSRA
Igor Filippov, SAIC Frederick
Improved chemical text mining of patents using automatic spelling correction and infinite dictionaries
Roger A Sayle, NextMove Software
Handing of homology variation in structure representation, patent Markush search, enumeration and visualization
Robert Wagner, Chemaxon Kft
Structure-Activity and Structure-Property Prediction
Fast methods of atomic charge calculation: the electronegativity equalization method for proteins
Crina-Maria Ionescu, Masaryk University
Proteochemometric modeling as a tool to predict clinical response to antiretroviral therapy based on the dominant patient HIV genotype
Alwin Hendriks, Leiden University / LACDR
A global Class A GPCR proteochemometric model: a prospective validation
E Bart Lenselink, Leiden University / LACDR
Large-scale in silico model building
Ulf Norinder, AstraZeneca R&D
3D-neighbourhood protein descriptors for proteochemometric modeling
Remco F Swier, Leiden University, LACDR
An approach toward the prediction of chemical degradation pathways
Martin A Ott, Lhasa Limited
Turning 3D-QSAR weakness into strength with Open3DALIGN & Open3D
Paolo Tosco, University of Turin
Structure-Based Drug Design and Virtual Screening
Key features for designing PPARgamma agonists: an analysis of ligandreceptor interaction by using a 3D-QSAR approach
Laura Guasch, Universitat Rovira i Virgili
LoFT: design of combinatorial libraries for the exploration of virtual hits from fragment space searches
Uta Lessel, Boehringer Ingelheim Pharma GmbH & Co. KG
Ligand- and structure-based molecular invention using Benchware Muse
Fabian Bös, Tripos International