Applications of Cheminformatics and Chemical Modelling to Drug Discovery

The eCheminfo 2004 Web conference “Applications of Cheminformatics and Chemical Modelling to Drug Discovery” will be held 8-19 November 2004 on echeminfo.com. The conference will involve the following sessions and session chairs:

1. Perspectives on Cheminformatics & Modelling, Barry Hardy, Douglas Connect
2. Libraries, Victor Lobanov, Johnson & Johnson
3. Screening & Docking, John Irwin, UCSF
4. QSAR, David Lloyd, Trinity College Dublin
5. Quality Control in Model Development, Alex Tropsha, Univ. of North Carolina
6. Drug Design, Brad Feuston, Merck
7. QM/MM, Adrian Mulholland, University of Bristol
8. Open Source, Garrett Morris, The Scripps Research Institute
9. Grid Computing
10. Protein Modelling, Nikolay V. Dokholyan, Univ. of North Carolina
11. Modelling of Membranes and Ion Channels, Richard Pastor, FDA CBER

A full list of the ca. 70 program seminars is included in the extended post.

Barry Hardy
www.douglasconnect.com

eCheminfo 2004 Seminars

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

Martina Fortin, Lion Bioscience, Helping medicinal chemists make sense of their data

Peter Murray-Rust, University of Cambridge, Chemical Markup Language - where Open Source and Open Data meet

Henry Rzepa, University College London, The Chemical Semantic Web: publishing & CMLRSS

Kim Henrick, European Bioinformatics Insititute, Algorithms and Visualisation Development at EBI

Andy Palmer, Infinity Pharmaceuticals, Semantic Web for the Life Sciences: practical examples in Cheminformatics

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.

Flavio Grynszpan, Pharmos Ltd, Focused Libraries and Docking in the "CLICK" Templated Assembly of AChE Femtomolar Inhibitors

Alan Gibbs, Johnson & Johnson, Title to be announced

Further titles to be announced.

3. Screening & Docking, John Irwin, UCSF

Darryl Reid, Simbiosys, Enrichment and cross-validation studies of the eHiTS high throughput screening software package

Miklos Vargyas, Chemaxon, Screening a Virtual Compound Space

Cechetto, Jonathan, McMasters, Virtual Screening and Data Mining in the Real World: The McMaster Competition

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

Roberto Todeschini, University of Milano-Bicocca, Regression models for descriptor-rich systems

Konstantin Balakin, Chemical Diversity Labs, Inc., Advanced Knowledge-Based Technologies for Effective Assessment of ADME/Tox Parameters

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

Michael Bower, Incyte, Conformational methods in ADMET modeling

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, Univ. of North Carolina

Bob Clark, Tripos, Non-parametric Methods for Identifying the Robust QSAR Models

Stan Young, National Institute of Statistical Sciences, Model Validation for High Throughput Screening

Paola Gramatica, University of Insubria, Different approaches to QSAR models’ validation

Joseph R. Votano, ChemSilico, Recent advances using topological descriptor based predictors with validation results on several important ADME/Tox properties: aqueous solubility, genotoxicity, human intestinal absorption, and protein binding

Further titles to be announced.

6. Drug Design, Brad Feuston, Merck

Robert Hanson, Northeastern University, 17-alpha-(Substituted-Phenyl)vinyl Estradiols: The Role of Molecular Modeling in the Evaluation of a Novel Class of Steroidal Estrogens

Szabolcs Csepregi, Chemaxon, JChem AnalogMaker: A computer program for generating novel targeted and synthetically available lead molecules

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 and Lance Westerhoff, Penn State and QuantumBio, Quantum Mechanics for Drug Discovery

Alessandro Curioni, IBM Zurich, CPMD, Computational Biochemistry @ IBM Zurich Research Laboratory

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, The Scripps Research Institute

Christoph Weber, The Scripps Research Institute, A Biologist's View of Open Source in Cheminformatics

Jesus Castagnetto, University of California San Diego, Made with Open Source: Lessons learned while building the MDB ((Metalloprotein Data Base)

Jörg Wegner, University of Tuebingen, JOELib - An open source chemoinformatics library for data mining on molecular structures

Michael Love, Johns Hopkins University, 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

Scott Kurowski, Grid computing with open source architectures and public participation

Rajkumar Buyya, University of Melbourne, Title to be announced.

Keith Davies, Treweren Consultants and Find-a-Drug, Structure-based Virtual Screening using the Internet

Putchong Uthayopas, The ThaiGrid Project, Combining the Power of Beowulf Clusters for Virtual Screening with Grid Technology

Further titles to be announced.

10. Protein Modelling, Nikolay V. Dokholyan, Univ. of North Carolina

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, University of Heidelberg, Determinants of Functionality in
the Ubiquitin Conjugating Enzyme Family

Marc Fasnacht, Columbia University, Automated Methods for identifying Structural Motifs: Helix Couples in the Globins

Further titles to be announced.

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 Pohorill, 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

Comments

[kumaran]

search for protein modelling in drug.

[cyril terseer nyulaku]

I am a graduate student of Medicinal Chemistry in Nigeria.
Please can anybody give me links to open source/free denovo desisign or docking software.
And links to computer assisted drug design resources online.

Thnk you
Cyril

[Shamshairsingh]

Dear sir,
Would you please send me information related to qsar studies in herg channel

With regards
shamshair

[Mayuri]

I am a post graduate student of Pharmaceutical chemistry and want to pursue my higher education in cheminformatics and drug designing. Kindly send me the detail info about how to enter in this wonderful world of drugs.
With regards
Mayuri