Speaker Information

Applications of Cheminformatics and Chemical Modelling to Drug Discovery
8-19 November 2004
echeminfo.com

Conference Co-Chairs:

David Lloyd

Brad Feuston

Barry Hardy

1. Perspectives on Cheminformatics & Modelling, Barry Hardy, Douglas Connect

	Stephen Whiteley, LION Bioscience Compound optimization tools: Designed by scientists for scientists
	Peter Murray-Rust, University of Cambridge Chemical Markup Language - where Open Source and Open Data meet
	Henry Rzepa, Imperial College London The Chemical Semantic Web: publishing & CMLRSS
	Kim Henrick, European Bioinformatics Insititute MSDsite: behind the scene: The technology used in database searching and retrieval for the analysis and viewing of bound ligands and active sites
	Jeff Spitzner, Rescentris Collaborative knowledge integration: enabling semantic exchange of research

2. Libraries, Victor Lobanov, Johnson & Johnson

	Greg Landrum, Rational Discovery, Predictive models for CDK2 inhibition: Using crystal structures, machine learning, and novel pharmacophore descriptors to build models for library design
	Santosh Putta, Rational Discovery, Designing better libraries using active learning: Performance of different library-design strategies in a simulated CDK2 drug discovery program.
	Alan Gibbs, Johnson & Johnson, Enhancing the Diversity of a Corporate Collection - Strategies from a Recent Acquisition

3. Screening & Docking, John Irwin, UCSF

	Darryl Reid, Simbiosys, Enrichment and cross-validation studies of the eHiTS high throughput screening software package and
	Zsolt Zsoldos, Simbiosys, Enrichment and cross-validation studies of the eHiTS high throughput screening software package
	Miklos Vargyas, Chemaxon, Screening a Virtual Compound Space
	Chenglong Li, Scripps, Successful Virtual Screening for Human AICAR Transformylase Inhibitors against NCI Diversity set Using AutoDock
	Peter Willet, University of Sheffield, Virtual screening using binary kernel discrimination
	Andreas Bender, University of Cambridge, Virtual Screening Using Atom Environments and Surface Point Environments (MOLPRINT) – Evaluation of Complementary 2D and 3D Methods
	Robert Brown, Scitegic, Application of Novel Structural Fingerprints and Bayesian Learning to HTS Data Mining and Screening Prioritization
	Matthew P. Jacobson, UCSF, Physics-Based Computational Methods for Drug Design

4. QSAR, David Lloyd, Trinity College Dublin

	Paul Blower, Leadscope, Correlating gene expression with classes of cytotoxic agents: identifying substrates and inhibitors of mdr1
	Michael B. Bolger, Simulations Plus, Inc., ADMET Predictions by Linking QSPR and Simulation
	Curt Breneman Rensselaer Polytechnic Institute (NY), Graphical and automated analysis of the chemical information within hybrid shape/property descriptors in kernel-based models with feature selection

5. Quality Control in Model Development, Alex Tropsha, UNC

	Bob Clark, Tripos, Non-parametric Methods for Identifying the Robust QSAR Models
	Paola Gramatica, University of Insubria, Different approaches to QSAR models' validation
	Joseph R. Votano, ChemSilico, New Neural Net Based Predictors for Several ADME/Tox Properties: Aqueous Solubility, % Human Oral Absorption, and GenoTox (Ames) using Topological Descriptors

6. Drug Design, Brad Feuston, Merck

	Szabolcs Csepregi, Chemaxon, Advanced structural searching using ChemAxon Tools
	Martin Slater, Biofocus, Thematic analysis (a chemoproteomic approach), Application to GPCR's and Ion channels
	Philip Dean, De Novo Pharmaceuticals, Ligand-based de novo Design Techniques
	Chris Culberson, Merck, Binding model of the HERG channel

7. QM/MM, Adrian Mulholland, University of Bristol

	Ken Merz Penn State and QuantumBio, Quantum Mechanics for Drug Discovery and
	Lance Westerhoff, Penn State and QuantumBio Quantum Mechanics for Drug Discovery
	Adrian Mulholland, University of Bristol, Analysing enzyme activity and specificity by QM/MM modelling
	Darrin York, University of Minnesota, Simulations of phosphoryl transfer reactions using new hybrid quantum mechanical/molecular mechanical methods
	Richard Bryce, University of Manchester, Towards quantum mechanical force fields for biomolecules
	Harald Lanig, Erlangen University, The application of QM/MM techniques to model enzyme mechanisms and protein-ligand interactions

8. Open Source, Garrett Morris, Scripps

	Jesus Castagnetto, University of California San Diego, Made with Open Source: Lessons learned while building the MDB
	Joerg Wegner, University of Tuebingen, JOELib - An open source chemoinformatics library for data mining on molecular structures
	Michael Love, John Hopkins School of Medicine , ADP-Ribosyl Cyclase: the story of crystallographic computing on a novel free software platform
	Michel Sanner, The Scripps Research Institute, Python-based software components for structural bioinformatics
	Tim Aitken, Accelrys, Accord: Cheminformatics tools for open development

9. Grid Computing, Barry Hardy, Douglas Connect

	Rajkumar Buyya, University of Melbourne, BioGrid: Distributed Molecular Modelling for Drug Design on the World-Wide Grid
	Putchong Uthayopas, Thai Grid Project, Combining the Power of Multiple Clusters for Virtual Screening using Grid Technology

10. Protein Modelling, David Lloyd, Trinity College Dublin

	Nikolay V. Dokholyan, UNC, Reconstructing evasive protein states using NMR and molecular modeling: the Focal Adhesion Kinase story
	Jed Pitera, IBM Almaden, Protein modelling: simulating the thermodynamics and kinetics of protein folding
	Peter Winn, European Molecular Biology Laboratory, Determinants of Functionality in the Ubiquitin Conjugating Enzyme Family
	Marc Fasnacht, Columbia University, Automated Methods for identifying Structural Motifs: Helix Couples in the Globins

11. Modelling of Membranes and Ion Channels, Richard Pastor, FDA CBER

	Tom Woolf, Johns Hopkins University, School of Medicine, Emerging approaches to computation of peptide folding, electrified interfaces and drug binding for biomembrane systems
	Anna Skibinsky, Center for Biologics Evaluation & Research, FDA, The Search for Trehalose's Function in Lipid Bilayers
	Andrew Pohorille, NASA Ames Research Center, Structure, Function, Self-assembly and Origin of Simple Membrane Proteins
	Max Berkowitz, UNC, Complexes Between Lipids in Bilayers
	Scott Feller, Wabash College, Understanding the Unique Properties of Polyunsaturated Lipids
	Emad Tajkhorshid, Beckman Institute, University of Illinois at Urbana-Champaign, Computational Studies of Permeation and Selectivity of Membrane Channels
	Indira Chandrasekhar, Swiss Federal Institute of Technology Zurich, Membrane Simulation: Parameterisation and Application
	Gerhard Hummer, National Institutes of Health, Simulation of Nucleic Acid Transport Through Carbon Nanotube Membranes