The poster session will take place on the evening of 9th April.

A poster board measuring 6 feet by 4 feet will be available for all poster presenters.

The following posters will be presented:

• Fast calculation of molecular similarity indices using two dimensional molecular representations.
  B. C. P. Allen, G. H. Grant and W. G. Richards
• New computational hybrid QM/MM methodology for the biomolecular design
  A.V.Bochenkova, A.V.Nemukhin and B.L.Grigorenko
• Building fragment libraries to generate synthetically accessible ligands by De Novo design
  Krisztina Boda
• Chemical hyperstructure generation with a genetic algorithm
  Nathan Brown, Richard Lewis, Peter Willett and David Wilton
• Using structural databases for drug design: a case study of adenylate binding proteins
  Valentina Cappello, Anna Tramontano and Uwe Koch
• Protein dynamics enhance electronic coupling in electron transfer complexes
  Kamaldeep K. Chohan, Matthew Jones, J. Gunter Grossmann, Frank E. Frerman, Nigel S. Scrutton and Michael J. Sutcliffe
• The SPA docking method
  Szabolcs Csepregi and A. Peter Johnson
• Assessment of the potentiality of molecular similarity based on the largest common substructure: Experiments on biodegradability prediction
  Bertrand Cuissart, Bruno Crémilleux, Jean-Jacques Hébrard and Frédérique Touffet
• Simulation of the proton transfer in acid proteinase (rhizopuspepsin) using hybrid QM/MM method based on EFP methodology
  Y.I. Dobrogorskaya, B.L. Grigorenko and A.V. Nemukhin
• Web-based system for identification of bioisosteric functional groups and automatic design of bioisosteric analogs
  Peter Ertl, Bernhard Rohde and Paul Selzer
• Protein Docking using a Genetic Algorithm
  Eleanor J. Gardiner, Peter Willett and Peter J. Artymiuk
• A new approach to multiobjective combinatorial library design
  Valerie J. Gillet, Wael Khatib, Peter Willett, Peter J. Fleming, Darren V.S. Green
• Quantitative comparison of compound databases based on Shannon entropy calculations
  Colin Gray and Jordi Mestres
• Structure-based design and activity of new leucine aminopeptidase inhibitors
  Jolanta Grembecka, Artur Mucha, Marcin Drag, Pawel Kafarski and Andrzej Sokalski
• The mode of action of destruxins and their structure/activity relationship (SARs)
  Maria Hinaje and Martyn Ford
• Comparison of selected combinatorial libraries according to their diversities in chemistry space
  Uta F. Lessel, Dirk Gardzella and Herbert Köppen
• Molecular docking against a ribosomal RNA-protein interface in search for new anti-microbial drugs using RiboDock®.
  D. Morley, F. Aboul-Ela, B. Davis, D. Knowles , G. Lentzen, A. Murchie and M. Afshar
• Multi-approach development of a new pharmacophore for neuronal nicotinic acetylcholine receptor agonists
  O. Nicolotti, M. Pellegrini-Calace, A. Carrieri, C. Altomare and A. Carotti
• MaxSim: An efficient algorithm for determining chemical similarity using a maximum common subgraph approach
  John Raymond and Peter Willett
• Fingerprint-based selective compound acquisition using a Support Vector Machine
  Nicholas Rhodes, Mahesan Niranjan and Peter Willett
• Free-Wilson approach for ADMET: Introduction of advanced algorithm builder
  A. Petrauskas, R. Didziapetris, R. Kubilius, P. Japertas and L. Riauba
• Validation of an implicit solvation model for drug-DNA docking studies and high throughput virtual screening
  Zara Sands, Charlie Laughton and Sarah Harris
• Searching protein tertiary structure: development of the ASSAM and ASPROTE programs
  Ruth Spriggs, Peter Willett and Peter J. Artymiuk
• Three-dimensional flexible database searching using interval analysis
  Zsuzsanna Szabo and Miklos Vargyas
• Mining pharmacological databases: a fuzzy matching method for profile searches
  Rudi Verbeeck, Roger Keersmaekers, Luc Wouters and Michael Engels
• Efficient virtual screening algorithms for rapid lead identification and drug discovery
  Li-hsing Wang, Axel Dietrich and Paul Wrede
• Knowledge based functional group similarity
  P.Watson, P. Willett, V. J. Gillet, M. L. Verdonk and R.Taylor
• Scaffold searching: automated identification of similar ring systems for combinatorial library design
  David J. Wilton, Martin Bohl, James Dunbar, Eric M. Gifford, Trevor Heritage, David J. Wild and Peter Willett

The following papers have been selected for presentation. Abstracts and slides are available via the links as follows:
ABS - Abstract; Powerpoint - Slides as Powerpoint; HTML - Slides as HTML; PDF - Slides as PDF.

	Monday 9th	Tuesday 10th	Wednesday 11th
9:00-9:30		Session II: QSAR Chair: Jeff Morris, AstraZeneca 6. Hirst ABS  HTML Application of Non-Parametric Regression to Quantitative Structure-Activity Relationships	Session V: High-Throughput Screening Chair: Mark Bures, Eli Lilly 17. Nicolaou ABS  Powerpoint  HTML Molecular Similarity and Chemical Families. The Homogeneity Approach
9:30-10:00		7. Whitley ABS  Powerpoint  HTML Unsupervised forward selection - a data reduction algorithm for use with very large datasets	18. Calvet ABS  Powerpoint  HTML Validating new techniques for HTS data analysis
10:00-10:30		COFFEE	19. Brown ABS  PDF Modeling HTS data for virtual screening
10:30-11:00	COFFEE	Session III: Molecular Interactions Chair: Peter Willett, University of Sheffield Session Sponsor: Workstations UK Ltd 8. Taylor ABS  Powerpoint  HTML Increasing the Value of Crystallographic Databases for Drug Design	COFFEE
11:00-11:30	REGISTRATION	9. Chan ABS  Powerpoint  HTML Bridging bioinformatics and chemoinformatics by using a knowledge-based potential for drug design	20. Downs ABS  Powerpoint  HTML Fast descriptor calculation for combinatorial libraries
11:30-12:00		10. Zsoldos ABS  Powerpoint  HTML New methods for studying receptor-ligand interactions	21. Blower ABS  PDF A new association coefficient for molecular similarity
12:00-12:30		11. Johnson ABS  Powerpoint  HTML Generating Synthetically Accessible Ligands by De Novo Design	22. Durant ABS  Powerpoint  HTML MDL Keys Revisited
12:30-13:00	LUNCH	LUNCH	23. Simmons ABS  Powerpoint  HTML Empirical validation of the effectiveness of chemical descriptors for similarity analysis and datamining
13:00-14:00			LUNCH & DEPART
14:00-14:30	Session I: Library Design Chair: John Barnard (BCI Ltd) Session Sponsor: Protherics PLC 1. Hann ABS  Powerpoint  HTML Making Lead Discovery Less Complex	Session IV: Virtual Screening Chair: Darran Green, GlaxoSmithKline 12. Goodman ABS Analysis of flexible ligands: from conformational libraries to leads
14:30-15:00	2. Davis ABS  Powerpoint  HTML The design of leadlike combinatorial libraries	13. Briem ABS  Powerpoint  HTML Flexsim-R: A new set of 3D descriptors for combinatorial library design and in-silico screening
15:00-15:30	3. Agrafiotis ABS Combinatorial networks: towards the unthinkable	14. Rarey ABS Similarity searching in large combinatorial chemical spaces
15:30-16:00	TEA	TEA
16:00-16:30	4. Clark ABS  Powerpoint  HTML Getting Past Diversity in Assessing Virtual Library Designs	15. Good ABS  Powerpoint  HTML Know more before you score: Analysis and optimization of structure-based virtual screening protocols
16:30-17:00	5. DeWitte ABS  Powerpoint  HTML Better (combinatorial) screening through P-chem	16. Waszkowycz ABS  Powerpoint  HTML DockCrunch and beyond: the future of receptor-based virtual screening
17:00-17:30		MGMS AGM
17:30-18:30	Open Discussion on Compound Acquisition Led by Dave Langley
18:30-late	Poster Session & Exhibition beginning with Pre-dinner drinks followed by Buffet supper	Conference Dinner

The conference dinner will be held on the evening of Tuesday 10th April at The Cutlers' Hall, Sheffield.

The Cutlers' Hall was built for the Company of Cutlers in 1832 and is regarded as one of the finest Halls in the North of England. The dinner will be preceeded by an informal reception and an opportunity to explore the Hall.