MONDAY 18TH |
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| 9:00-10:30 | Exhibition & Poster Setup at Octagon 9:45 and 10:15 Coaches from Stephenson Hall to Octagon |
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| 10:30-11:20 | REGISTRATION at Octagon Tea/Coffee |
| 11:20-11:30 | Welcome: Val Gillet |
| SIMILARITY Chair: Peter Willett | |
| 11:30-12:00 | 1. Ultrafast shape recognition for similarity search in molecular databases Pedro Ballester, University of Oxford ABSTRACT PRESENTATION |
| 12:00-12:30 | 2. Comparing computational approaches over multiple datasets Anthony Nicholls, Openeye ABSTRACT PRESENTATION |
| 12:30-14:00 | Lunch, University House |
| STRUCTURE-BASED DESIGN I Chair: Bohdan Waszkowycz |
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| 14:00-14:30 | 3. Virtual screening enrichment studies: a help or hindrance in tool selection? Andrew Good, Bristol-Myers Squibb ABSTRACT PRESENTATION |
| 14:30-15:00 | 4. HYDE: Towards an integrated description of hydrogen bonding and dehydration Ingo Reulecke, University of Hamburg ABSTRACT |
| 15:00-15:30 | 5. Molecular docking for substrate identification: lessons learnt from the family of short-chain dehydrogenase/reductases Irene Nobeli, King's College, London ABSTRACT PRESENTATION |
| 15:30-16:00 | 6. The use of protein-ligand interaction motifs in virtual screening Suzanne Brewerton, Astex Therapeutics Ltd ABSTRACT |
| 16:00-16:30 | 7. Towards understanding and eliminating false positives in virtual screening Keith Davies, Treweren Consultants Ltd ABSTRACT PRESENTATION |
| 16:30-17:30 | MGMS AGM/ Poster Setup/ Coaches to Halls |
| 17:30 | Last Coaches to Halls |
| 18:45-22:30 | 18:45 Coaches to Octagon POSTER SESSION AND EXHIBITION at Octagon Buffet Supper Sponsored by Tripos Inc. |
| 22:00-22:15 | Coaches to Halls |
TUESDAY 19TH | |
| 8:30 | Coaches to Octagon |
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| DERIVING STRUCTURE-ACTIVITY RELATIONSHIPS Chair: John Delaney | |
| 9:00-9:30 | 8. Hit explosion with a novel graph matching algorithm Nicola Richmond, GlaxoSmithKline ABSTRACT PRESENTATION |
| 9:30-10:00 | 9. Identifying maximally enriched scaffolds in HTS data sets Martin Packer, AstraZeneca ABSTRACT PRESENTATION |
| 10:00-10:30 | 10. When worlds collide: looking for answers to "The Alignment Problem" Robert Clark, Tripos ABSTRACT PRESENTATION |
| 10:30-11:00 | Tea/Coffee |
| CLUSTERING Chair: David Wild | |
| 11:00-11:30 | 11. Charting the chemical space: a rule-based, hierarchical method for the classification of chemical structures by scaffold Ansgar Schuffenhauer, Novartis ABSTRACT PRESENTATION |
| 11:30-12:00 | 12. A spectral clustering approach for the analysis of screening data Mark Brewer, Evotec Ltd ABSTRACT PRESENTATION |
| 12:00-14:00 | Buffet Lunch at Octagon |
| POSTER SESSION AND EXHIBITION at Octagon | |
| QSAR AND ADMET Chair: Peter Gedeck |
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| 14:00-14:30 | 13. Modeling chemical reactions for drug discovery Johann Gasteiger, University of Erlangen-Nuremberg ABSTRACT PRESENTATION |
| 14:30-15:00 | 14. SyGMa: systematic generation of metabolites Markus Wagener, NV Organon ABSTRACT |
| 15:00-15:30 | 15. Probabilistic approaches to classifying metabolic stability of early drug discovery compounds Anton Schwaighofer, Intelligent Data Analysis Group ABSTRACT |
| 15:30-16:00 | 16. Automatic model building process Joelle Gola, BioFocus ABSTRACT PRESENTATION |
| 16:00-16:30 | 17. The Discovery Bus: a novel software system for automating QSAR modelling Damjan Krstajic, Research Centre for Cheminformatics ABSTRACT PRESENTATION |
| 16:30 | Coaches to Halls/ 15-20 minute break/ Coaches from Halls to Chatsworth |
| 18:00-22:30 | CONFERENCE DINNER, Chatsworth House Sponsored by Chemical Computing Group and BioSolveIT Dress code: smart, casual |
| 22:30 | Coaches to Halls |
WEDNESDAY 20TH | |
| 8:15 | Coaches to Octagon |
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| STRUCTURE-BASED DESIGN II Chair: Matthias Rarey | |
| 9:00-9:30 | 18. Fragment-based de novo design Marcus Gastreich, BioSolveIT ABSTRACT PRESENTATION |
| 9:30-10:00 | 19. SPROUT LeadOpt: protein structure based lead optimisation Peter Johnson, University of Leeds ABSTRACT |
| 10:00-10:30 | 20. Maximum common binding modes: a novel consensus scoring concept using multiple ligand information Steffen Renner, Max Planck Institute ABSTRACT PRESENTATION |
| 10:30-11:00 | Tea/Coffee |
| NEW ALGORITHMS AND TECHNIQUES Chair: Stephen Pickett | |
| 11:00-11:30 | 21. Chemoinformatics in ABCD: where substance meets style Dimitris Agrafiotis, Johnson and Johnson ABSTRACT |
| 11:30-12:00 | 22. Exploring virtual compound space with Bayesian statistics Willem van Hoorn, Pfizer ABSTRACT PRESENTATION |
| 12:00-12:30 | 23. Interpretable correlation descriptors and compression-based similarity: new open source software Jonathan Hirst, University of Nottingham ABSTRACT PRESENTATION |
| 12:30-13:00 | 24. A web service infrastructure for chemoinformatics David Wild, Indiana University ABSTRACT PRESENTATION |
| 13:00-14:30 | Lunch, University House DEPART |
M1: Virtual Screening through Pharmacophore Fingerprint Discriminant Models
Sune Askjaer*, Morten Langgĺrd, Lena Tagmose and Tommy Liljefors (Abstract)
M2: FLAP: Fingerprint for Ligands and Proteins. Overview of Possible Applications.
S. Sciabola, G. Cruciani, M. Baroni, L. Aureli*, I. Cerbara and A. Topai (Abstract -
Poster)
M3: Predicting Ligand Binding Atoms in Protein Binding Sites by Use of Cavity Fingerprints and Machine Learning Algorithms
Caterina Barillari*, Gilles Marcou and Didier Rognan (Abstract)
M4: An Efficient Virtual Screening Protocol for the Search of Adenosine Kinase Inhibitors
Savita Bhutoria* and Nanda Ghoshal (Abstract -
Poster)
M5: Analysing High-Throughput Screening Data Using Genetic Programming and Reduced Graph Queries
Kristian Birchall*, Val Gillet, Gavin Harper, Stephen Pickett (Abstract -
Poster)
M6: Virtual Screening Assisted by De Novo Design
Nicholas W. England, Robert C. Glen, and Nathan Brown* (Abstract)
M7: Computational Investigation of Bioactive Conformations of Drug-like Compounds
Ijen Chen (Abstract)
M8: Bias Data Fusion Using Turbo Similarity Searching
Jenny Chen*, John Holliday and John Bradshaw (Abstract -
Poster)
M9: TIN is Non-commercial: a Combinatorial Compound Universe
Kristl Dorschner, David Toomey, Elma Keane, Elise Bernard, Marc Devocelle, Mauro Adamo, Kevin B. Nolan and Anthony J. Chubb* (Abstract)
M10: Detection of Similarity Between Metal-Containing Protein Cavities
Simon Cottrell* and Gerhard Klebe (Abstract -
Poster)
M11: Laying the Loop: Modeling the Second Extracellular Loop of GPCRs and Its Implications on Structure-Based Virtual Screening
Chris de Graaf* and Didier Rognan (Abstract -
Poster)
M12: Modelling Iterative Compound Development using a Self-avoiding Random Walk
John S. Delaney (Abstract -
Poster)
M13: Improving Models of Transmembrane Domains of Class C GPCR using Property Conservation Analysis
Swetlana Derksen*, Tanja Weil and Gisbert Schneider (Abstract)
M14: Instant JChem, a Cheminformatics Workbench Designed for End User Chemists
T. Dudgeon*, P. Hamernik, G. Pirok, S. Dorant and F. Csizmadia (Abstract -
Poster)
M15: The Beilstein Chemical Toolkit
B. Guenther, U. Fechner*, S. Michels, D. Koller, M. Nietfeld, U. Reschel and J. Zuegge (Abstract)
M16: Improvement of QSPR Models Using the “Divide and Conquer” Approach
Denis Fourches* and Alexandre Varnek (Abstract)
M17: Comparison of Alignment Methods: FieldAlign and ROCS
Obdulia Rabal, Eleanor Gardiner* and Val Gillet (Abstract -
Poster)
M18: Evaluation of Pseudomonas aeruginosa deacetylase LpxC Inhibitory Activity of Dual PDE4-TNFa Inhibitors: A Multi-screening
Approach
Rameshwar U. Kadam, Divita Garg*, Archana Chavan and Nilanjan Roy (Abstract -
Poster)
M19: CypScore -A Quantum Chemistry based Approach for the Prediction of Likely Sites of P450-Mediated Metabolism
Andreas H. Göller*, Matthias Hennemann, Alexander Hillisch and Timothy Clark (Abstract -
Poster)
M20: New Pharmacophore Constrained Gaussian Shape / Electrostatic / Colored Force Field Similarity Searching Tools: Virtual Screening and
Denovo Design using KIN
Andrew C. Good* , Brian Claus and Andrew Tebben (Abstract)
M21: Chemoinformatics Analysis of Results Generated with Quantum Mechanical-Combinatorial Approach
Maciej Haranczyk*, John Holliday and Maciej Gutowskia (Abstract -
Poster)
M22: Development of a Data Interpretation Tool for Surface Mass Spectrometry
Alex Henderson (Abstract)
M23: Chemoinformatics Approaches to Protein Pharmacology
Jérôme Hert*, Mickael J. Keiser, John J. Irwin and Brian Shoichet (Abstract)
M24: In silico Focused Library Design Leveraging Desktop Grid Infrastructure
Péter Hliva*, Ákos Papp,Gábor Pocze, Andre Lomaka, Mati Karelson,
Gábor Gombás and József Kovács (Abstract)
M25: Comparison of Similarity Coefficients for Clustering and Compound Selection
Maciej Haranczyk and John Holliday* (Abstract -
Poster)
M26: Similarity Search for Reactions Based on Condensed Reaction Graph Approach
Frank Hoonakker* and Alexander Varnek (Abstract)
M27: Protein-ligand Binding Site Comparisons using SitesBase
Richard M. Jackson (Abstract)
M28: Estimation of pKa for Druglike Compounds Using Semiempirical and Information-Based Descriptors
Stephen Jelfs*, Peter Ertl and Paul Selzer (Abstract -
Poster)
M29: Novel Applications of Rule-based Methods for Multi-objective Optimization and Decision Support in Drug Discovery, using KEM
Nathalie Jullian*, Nathalie Jourdan and Mohammad Afshar (Abstract)
M30: E. coli vs P. aeruginosa deacetylase LpxC Inhibitors Selectivity: Surface and Cavity Depth Based Analysis
Rameshwar U. Kadam, Amol V. Shivange and Nilanjan Roy (Abstract)
M31: Fully Flexible Protein-ligand Docking with Elastic Potential Grids
Sina Kazemi* and Holger Gohlke (Abstract)
M32: Interaction Fingerprint Scoring in Virtual Screening of the scPDB Target Library
Esther Kellenberger*, Gilles Marcou, Nicolas Foata and Didier Rognan (Abstract -
Poster)
M33: Prediction of pKa Values for Aliphatic and Aromatic Oxy-acids and Amines with Empirical Atomic Charge Descriptors
Thomas Kleinöder*, Jinhua Zhang and Johann Gasteiger (Abstract -
Poster)
T1: Compound Selection for Focused Screening: A Comparison of Different Ligand-based Classification Methods
Dariusz Plewczynski, Stéphane Spieser and Uwe Koch* (Abstract)
T2: Lead-Discovery in Anti-SARS Research using Pharmacophores
Markus Kossner*, Jan Dreher and Knut Baumann (Abstract)
T3: Enhancing Compound Acquisition and Library Design: Application of Supplier
Information and Tailor-made Optimization Tools
Michael Krug (Abstract)
T4: Forager: A Search Agent for Multi-Objective Reverse QSAR Solutions
Robert J. Leahy* and David E. Leahy (Abstract)
T5: Assessing Different Classifiers for in Silico Prediction of Ames Test Mutagenicity
Jin Li*, Peter Dierkes, Steve Gutsell and Ian Stott (Abstract)
T6: Development and Analysis of a Plate Based Diversity Set
Jens Loesel (Abstract -
Poster)
T7: Wavelet Compression of Three-dimensional Maps
Richard Martin*, Eleanor Gardiner, Val Gillet and Stefan Senger (Abstract -
Poster)
T8: Towards High Throughput 3D Virtual Screening Using Spherical Harmonic Molecular Shape Representations
Lazaros Mavridis*, Brian D. Hudson and David W. Ritchie (Abstract)
T9: Linear and non-linear 3D-QSAR parallel approaches as computational strategy to predict the binding affinity of human A2A adenosine receptor antagonists
Lisa Michielan*, Magdalena Bacilieri, Karl Norbet Klotz, Giampiero Spalluto, Stefano Moro (Abstract)
T10: Inhibition of Protein-membrane Interactions by Compounds Selected via Structure-based Virtual Ligand Screening
Kenneth Segers, Olivier Sperandio, Markus Sack, Rainer Fischer, Maria A. Miteva*,
Jan Rosing, Gerry A.F. Nicolaes and Bruno O. Villoutreix (Abstract)
T11: Customised Scoring Functions for Docking
Iain Mott*, Peter Gedeck and Val Gillet (Abstract -
Poster)
T12: Structure-based Virtual Screening Against the Anti Apoptotic Protein Bcl-xL
Prasenjit Mukherjee*, Prashant Desai and Mitchell. A. Avery (Abstract)
T15: Neighbourhood Behaviour studies for Lead Optimisation
George Papadatos*, Val Gillet, Peter Willett and Iain McLay (Abstract -
Poster)
T16: Development of a De Novo Design Tool using Reaction Vectors
Hina Patel*, Val Gillet, Beining Chen and Michael Bodkin (Abstract -
Poster)
T17: An Investigation Into Free-Wilson Analysis[1] (FWA): Library Design & Lead Optimisation
Yogendra Patel*, Peter Willett, Val Gillet, Julen Oyarzabal and Trevor Howe (Abstract -
Poster)
T18: Molecule Alignment using Shapelets
Ewgenij Proschak*, Matthias Rupp, Swetlana Derksen and Gisbert Schneider (Abstract -
Poster)
T19: Analysis of Biologically Relevant Chemical Space using the Scaffold Tree – Towards Automated Strategies for Ligand Design and
Scaffold Hopping
Steffen Renner*, Stefan Wetzel, Ansgar Schuffenhauer, Peter Ertl, Tudor Oprea
and Herbert Waldmann (Abstract -
Poster)
T20: Elimination of the Best Before Date in QSAR Modelling
Sarah L. Rodgers*, Andy M. Davis and Han Van De Waterbeemd (Abstract -
Poster)
T21: Exploring Benchmark Dataset Bias in Ligand Based Virtual Screening using Self-Organizing Maps
Sebastian Rohrer* and Knut Baumann (Abstract)
T22: Evolution of Molecules Using Genetic Operators on Reduced Molecules
Vladimir Sykora (Abstract -
Poster)
T23: Lifecycle Centred Drug Design and Implications for Discovery Outcomes
Dominic Szewczyk*, Robert Stevens, Simon Lister, Pierre Cart-GrandJean and Daniel Fall (Abstract)
T24: De Novo and Fast-Follower Design of Novel Therapeutic Compounds using Cosmos™
Jonatan Taminau*, Gert Thijs, Hans De Winter and Wilfried Langenaeker (Abstract -
Poster)
T25: Virtual Screening for Novel TAR RNA Ligands with LIQUID: Scaffold-hopping Using a Combination of Automated Ligand Docking and
Fuzzy Pharmacophore Modeling
Yusuf Tanrikulu*, Ewgenij Proschak, Manuel Nietert, Kristina Grabowski, Ute Scheffer,
Michael Göbel and Gisbert Schneider (Abstract)
T26: SPECTRa : The Deposition and Validation of Primary Chemistry Research Data in Digital Repositories
Alan Tonge*, Jim Downing, Peter Murray-Rust, Peter Morgan, Henry Rzepa,
Fiona Cotterill, Nick Day and Matt Harvey (Abstract -
Poster)
T27: Molecular Similarity and QSAR Based on Molecular Surface Property Graphs
Vishwesh Venkatraman*, David Whitley, Brian Hudson and Martyn Ford (Abstract -
Poster)
T28: Using Ligand Data to Derive the Size, Shape and Nature of a Protein Binding Site
Tim Cheeseright, Mark Mackey, Sally Rose, and Andy Vinter* (Abstract -
Poster -
Handout)
T29: Binding Site Analysis with Shape Descriptors
Martin Weisel* and Gisbert Schneider (Abstract -
Poster)
T30: BioChemIsTree: Software-assisted Scaffold Tree Analysis of Large Compound Collections
Stefan Wetzel*, Karsten Klein, Ansgar Schuffenhauer, Peter Ertl, Steffen Renner,
Petra Mutzel and Herbert Waldmann (Abstract)
T31: Multiple Objective Library Design and Evaluation using an Evolutionary Algorithm Constructed using an Off-the-shelf
Data Pipelining Toolkit
Gareth Wilden (Abstract -
Poster)
T32: Comparison of Machine Learning Algorithms for the Prediction of Cytochrome P450 Inhibition
David Wood*, Beining Chen, Robert Harrison, Peter Willett and Xiao Qing Lewell (Abstract)