Cheminfostream

eCheminfo Membership & Workshop Activity for 2007

During November I will be planning the 2007 programs for the eCheminfo Advanced Training Week in Oxford and the InterAction Meeting in Bryn Mawr.  Please contact me with your interests and proposals!

Latest Advances in Drug Discovery Design & Planning Methods
a Hands-on 5 Day eCheminfo Advanced Training Workshop Week
June 25-29, Chemical Research Laboratory, Oxford University, Oxford, UK

Latest Advances in Drug Discovery & Development
eCheminfo Community of Practice InterAction Meeting
15-18 October 2007, Bryn Mawr College, Philadelphia, PA, USA
Themes: Screening, Medicinal Chemistry, Drug Design, Toxicology, Structural Biology, Bioinformatics, Cheminformatics

eCheminfo Gold membership
This entitles members to access eCheminfo meeting proceedings including audio, access to our Executive Insights reports from meeting and community of practice activities, and additional member discounts on meeting and training registration fees. 

Download eCheminfo2007MembershipForm.pdf

Barry Hardy

eCheminfo cheminformatics chemoinformatics bioinformatics Medicinal Chemistry Computational Chemistry Virtual Screening Docking Molecular Modelling Molecular Modeling pharmaceutical pharma meeting workshop conference management Bryn Mawr Philadelphia Critical Path toxicology personalised medicine Life Sciences Pharma Drug DiscoveryResearch and Development Drug Development Healthcare Innovation Knowledge Management events

New Release of Materials on eCheminfo on Drug Discovery Innovation, Proteins, Screening, Web Services, Quantum Biochemistry, Graph Mining and the current Poster Session

We have now opened up the new release of seminar and discussion materials in the Program area of the eCheminfo web site at http://echeminfo.colayer.net/ including new materials from the Autumn InterAction meetings.

Please note that further release of materials from 2005 will be forthcoming in subsequent releases and that all 2003 and 2004 seminars are in the process of being moved to the Program areas, so watch out for further news releases here.

List of eCheminfo Seminars currently available in Program areas for Drug Discovery Innovation, Proteins, Screening, Web Services, Quantum Biochemistry, Graph Mining and the current Poster Session:

Drug Discovery Innovation
Structure-Based Design of Allosteric Protein Kinase Inhibitors, Jeff Wiseman (Locus Pharmaceuticals)
An Interactive Environment for Multiparameter Optimization, James H Wikel (Coalesix)
Computational Models are Needed to Make Drugs Safer and More Effective, G. Scott Lett (Bioanalytics Group)
Metabolomics for White Biotechnology, Lars M. Blank (University of Dortmund and the Institute for Analytical Sciences (ISAS), Dortmund )
Analysis Based on Molecular Diversity, Steve Boyer (IBM)
Is there any Sense in the Semantic Web?, Jim Cook (Volutio)

Proteins
Amyloid beta-protein oligomerization and Alzheimer’s disease, David Teplow (David Geffen School of Medicine at UCLA)
Direct observation of protein folding, misfolding and prion-like conformational infectivity, Feng Ding (University of North Carolina)
Detection of Intermediate States of Cell Adhesion Proteins Using Discrete Molecular Dynamics (DMD) Simulations Constrained By Nuclear Magnetic Resonance (NMR) Hydrogen Exchange (HX) Data, Richard Dixon (University of North Carolina)
All-atom protein folding with stochastic optimization methods, Wolfgang Wenzel (University of Karslruhe)
Folding@Home: Using worldwide desktop grid computing to break fundamental
barriers in molecular simulation, Vijay Pande (Stanford University)
Design of a folding inhibitor of the HIV-1 Protease, Guido Tiana (University of Milano)
Simulations of peptide inhibitors of Amyloid-beta fibrillogenesis, Joan-Emma Shea (University of California, Santa Barbara)
Folding and aggregation: A physics-based all-atom modeling, Yong Duan (University of California Davis)
Application of discrete molecular dynamics to protein folding and aggregation, Sergey Buldyrev (Yeshiva University)
Dewetting in nanoscale hydrophobic plates collapse and multi-domain protein folding, Ruhong Zhou (IBM)
Automated Methods for identifying Structural Motifs: Helix Couples in the Globins, Marc Fasnacht (Columbia University)
Reconstructing evasive protein states using NMR and molecular modeling: the Focal Adhesion Kinase story, Nikolay V. Dokholyan (University of North Carolina)
Protein modelling: simulating the thermodynamics and kinetics of protein folding, Jed Pitera (IBM)
Determinants of Functionality in the Ubiquitin Conjugating Enzyme Family, Peter Winn (EMBL, Heidelberg)

Screening   
Molecular Docking as a Virtual Screening Tool, Renee DesJarlais (Johnson & Johnson Pharmaceutical Research & Development, LLC)
Exploiting protein-specific information in docking, Willem Nissink (Cambridge Crystallographic Data Centre)
You can't find what's not there: the importance and the pitfalls of multiple representations of molecules in dockable databases, John Irwin (UCSF)
Pattern Recognition and Grid Computing in Drug Discovery, Graham Richards (University of Oxford)
The Issue of Protein Flexibility in Docking-Based Virtual Screening, Xavier Barril (Vernalis)
Beyond ligand flexibility: improvement and validation of rDock for Structure-Based Drug Design, David Morley (Enspiral Discovery Ltd)
Structure-based identification of GPCR ligands by high-throughput docking, Didier Rognan (University of Strasbourg)

Web Services
A Web-based Chemoinformatics System for Drug Discovery, Brett Tounge (Johnson & Johnson Pharmaceutical Research & Development, LLC)
Web enabling technology for the design, enumeration, optimization and tracking of compound libraries, Brad Feuston (Merck)
ZINC web services - providing 3D structures of purchasable compounds for virtual screening to humans and machines, John Irwin (UCSF)
Investigating chemical trends in the context of ligand-protein complexes by using on-line data analysis directly on the web, Dimitris Dimitropoulos (European Bioinformatics Institute)
The Representation of Chemical Structures and its Application to Property Prediction, Johann Gasteiger (Universitaet Erlangen-Nuernberg)
Open Archives as a Route for the Capture, Dissemination and Access to Chemical Information, Simon Coles (University of Southampton)
Identification of biological units in protein crystals, Eugene Krissinel (European Bioinformatics Institute)
Upstream analysis of gene expression data: Reasoning microarray experiments, Alexander Kel (BIOBASE GmbH)
A Web Interface to Neural Network Prediction of 1H NMR Chemical Shifts, Joao Aires de Sousa (Universidade Nova de Lisboa)
Molecular similarity searching via a freely accessible web interface using the MOLPRINT 2D approach, Andreas Bender (Cambridge University)
Computer-aided prediction of biological activity spectra as a way to creating new effective and safe medicines, Vladimir Poroikov (Institute of Biomedical Chemistry of Rus. Acad. Med. Sci.)
MSDmotif: A Database Search and Retrieval System for the Analysis and Viewing of Protein Structure Motifs, Adel Golovin (EBI)

Quantum Biochemistry
Use of Quantum Mechanics in the Process of Drug Discovery, Ramkumar Rajamani (Bristol-Myers Squibb)
Semiempirical Comparative Binding Energy Analysis (SE- COMBINE) of a series of Trypsin Inhibitors, Martin Peters (Penn State)
On the art of computing of the Infra Red Spectra of molecules in the condensed phase, Paul Tavan (University of Munich)
Applications in Computational Quantum Biochemistry, Alessandro Curioni (IBM Zurich)
Kinetic isotope effects for enzyme-catalysed methyl transfer, Ian Williams (University of Bath)
Determination of the protonation states of the key aspartates in β-Secretase through QM/MM X-ray structure refinement, Ning Yu (Pennsylvania State University)
Computational Studies of Protein-Ligand and Protein-Solvent Interactions, Kaushik Raha (UCSF)
Quantum Mechanics for Drug Discovery, Lance Westerhoff & Ken Merz (QuantumBio)
Analysing enzyme activity and specificity by QM/MM modelling, Adrian Mulholland (University of Bristol)
Simulations of phosphoryl transfer reactions using new hybrid quantum mechanical/molecular mechanical methods, Darrin York (University of Minnesota)
Towards quantum mechanical force fields for biomolecules, Richard Bryce (University of Manchester)
The application of QM/MM techniques to model enzyme mechanisms and protein-ligand interactions, Harald Lanig (Erlangen University)

Graph Mining
Lazy-Structure-Activity-Relationships (lazar) for the in-silico Prediction of Chemical Carcinogenicity, Christoph Helma (University of Freiburg)
Graph-Theoretic Procedures for Searching Databases of Molecular Structures, Peter Willett (University of Sheffield)
Finding Discriminative Substructures Using Elaborate Chemical Representation, Joost N. Kok (Leiden University)
Alignment-free Potential Pharmacophore-Point Descriptors for "Informed" Similarity Searching, Gisbert Schneider (Johann Wolfgang Goethe-University)
Comparing Molecule Similarity Codings - Vectorial versus Structural Coding for ADME/Tox Prediction, Joerg Kurt Wegner (Tibotec BVBA)

Posters:
FlexScreen: Docking with Receptor Flexibility
B. Fischer, H. Merlitz, W. Wenzel, Forschungszentrum Karlsruhe, Germany
Investigating chemical trends in the context of ligand-protein complexes by using on-line data analysis directly on the web
Dimitris Dimitropoulos, European Bioinformatics Institute, UK
The e-Malaria Project: Tools for Schools - An interactive computer aided drug discovery
Robert Gledhill, Sarah Kent, Jonathon Essex and Jeremy G. Frey*, School of Chemistry, University of Southampton, UK
Studying the long-range structure of flexible peptides by small-angle X-ray scattering and molecular dynamics
Bojan Zagrovic (1)*, Jan Lipfert (2), Guha Jayachandran (3), Eric J. Sorin (3), Ian S. Millett (3), Wilfred F. van Gunsteren (1), Sebastian Donaich (2) & Vijay S. Pande (3)
(1) Physical Chemistry Institute, ETH, Zurich, Switzerland
(2) Department of Physics, Stanford University, USA
(3) Department of Chemistry, Stanford University, USA
In silico Characterization of Stickler Syndrome Causing Human Collagen Proteins
K. Sivakumar (1), S. Balaji (1) and G. Radhakrishnan (2);
(1) Department of Chemistry, Sri Chandrasekharendra Saraswathi Viswa MahaVidyalaya (Deemed University), Enathur, Kanchipuram  631 561, Tamilnadu, India
(2) EXCEL and Polymer Science Labs, Central Leather Research Institute, Adyar, Chennai  600 020, Tamilnadu, India
Reducing the Synthetic Burdens of Lead Structure Optimization: A Novel Software-Aided Approach
Karim Kassam, Ryan Sasaki, and Michel Hachey, Advanced Chemistry Development, Inc., 110 Yonge Street, 14th Floor, Toronto, Ontario, M5C1T4 Canada
Improving Enrichment with eHiT’s Scoring Function Training Utility
Darryl Reid, Zsolt Zsoldos, Aniko Simon, and Peter Johnson, SimBioSys Inc. Canada
Open Babel and the Blue Obelisk, Open Standards and Open Software in Chemistry
Geoffrey Hutchison, Cornell University, Ithaca, NY, USA

Barry Hardy
eCheminfo Community of Practice Manager

InnovationWell eCheminfo meeting workshop conference management executive drug safety KM Life Sciences Pharma Drug Discovery Drug Development Healthcare Innovation Informatics cheminformatics Knowledge Management Molecular Modelling events

Program/Schedule for European eCheminfo InterAction meeting (9,10 November 2005)

The European eCheminfo InterAction meeting "Applications of Cheminformatics and Chemical Modelling to Drug Discovery" takes place in Basel, Switzerland next week (November 9-10).  The schedule with list of presentations and discussion sessions is available at:
http://echeminfo.colayer.net/files/SpeakerTopcSchedule-IA05-Basel-v5.pdf

The eCheminfo meeting runs concurrently with our InnovationWell Community meeting; registrants are welcome to attend sessions from either program.  Further details, such as abstracts and speaker bios, can be viewed in the Program areas of either the http://innovationwell.net/ or the echeminfo.com websites.

We will be closing registrations shortly, so please let us know quickly if you'd like to come.  Register through the websites or contact Nicki Douglas (nicki.douglas at douglasconnect.com, +41 61 851 04 61)

And if you can't make the meeting, you can access the recordings and presentation materials if you become a member of one of these communities. You will also have access to all previous sessions (including those from last month's US InterAction meetings in Philadelphia being released this month).

Best regards,
Barry Hardy
Community of Practice Manager
Douglas Connect, Switzerland
tel: +41 61 851 0170

InnovationWell eCheminfo meeting workshop conference management executive drug safety KM Life Sciences Pharma Drug Discovery Drug Development Healthcare Innovation Informatics cheminformatics Knowledge Management Molecular Modelling events

eCheminfo and InnovationWell Autumn 2005 Program

I summarise below the list of sessions with over 100 top speakers and discussion leaders for the program listing for the upcoming Autumn InterAction Meetings taking place in Philadelphia and Basel. Please add a traceback or link for other like-minded folk to find!

I also provide an electronic brochure for download here for the InnovationWell Autumn Program on Knowledge-based Innovation in Life Science Product Development:
http://barryhardy.blogs.com/theferryman/files/InnovationWell-ProgramAutumn05.PDF

And the equivalent eCheminfo brochure on Drug Discovery:
http://barryhardy.blogs.com/theferryman/files/eCheminfo-ProgramAutumn05.pdf

Note: The poster sessions will be run as electronic poster sessions using tabletop spaces, a wireless network and Internet facilities at the meetings, in addition to virtual access through the website, i.e., the posters will be electronic but the access can be face-to-face or virtual. You can participate in person and virtually in the poster sessions.  We can supply nourishment and refreshments locally; remote participants may have to order out! [We also expect, subject to on-site testing, to have live conference call capabilities for remote participating members to join local discussions.]  Anyone interested in presenting such an "electronic poster" should directly contact us via email at innovationwell at douglasconnect.com

Look forward to seeing you in Philadelphia or Basel!

Barry Hardy
Community of Practice Manager
Douglas Connect
http://douglasconnect.com/
+41 61 851 0170 (office)

InnovationWell & eCheminfo InterAction Meetings
Philadelphia, US, 11-12 October 2005 and Basel, Switzerland, 9-10 November
List of Sessions with Speakers & Schedule (InterAction Autumn Meetings)
http://innovationwell.net/ and http://echeminfo.com/

Registration to attend the meetings or to access virtually is available through the websites or through contacting Nicki Douglas [nicki.douglas at douglasconnect.com]

InnovationWell eCheminfo meeting workshop conference management executive drug safety KM Life Sciences Pharma Drug Discovery Drug Development Healthcare Innovation Informatics cheminformatics Knowledge Management events

…PROGRAM LISTING CONTINUING IN FULL POSTING…..

eCheminfo Autumn 2005 Program Brochure - Cheminformatics & Modeling Applications in Drug Discovery

Here is a copy of the Program Brochure for our eCheminfo Autumn 2005 Program on Cheminformatics & Modeling Applications in Drug Discovery including our US InterAction Meeting in Philadelphia 11,12 October 2005 and our European meeting in Basel 9,10 November 2005:

Download eCheminfo-ProgramAutumn05.pdf

Barry Hardy
eCheminfo Community of Practice Manager
Douglas Connect, Switzerland
+41 61 851 0170 (office)

eCheminfo LinkedIn Networking Group

One of our primary goals with the eCheminfo Community of Practice is to provide an opportunity for focused professional peer-to-peer networking for those with interests in drug discovery informatics,  modelling and design.  It is hard to beat face-to-face meetings for networking and for that we hope you can make our InterAction Meetings in Philadelphia 11-12 October ’05 and in Basel 9-10 November ’05 (Program information on the meetings is being updated in the Program area of http://eCheminfo.com/)

We have also been piloting use of the LinkedIn service as a new networking tool for the group.  This is a useful tool for discovering more about other peer professionals with like interests and making contacts.

To join the eCheminfo community and to take advantage of this networking service simply complete the following two steps:

1) Complete the eCheminfo SignUp available at http://eCheminfo.com/.

2) Use the link below to join, and hence be able to make direct contact (within our and LinkedIn's carefully considered privacy guidelines and controls) with group members on queries, ideas, opportunities and proposals together.

Whether you use LinkedIn already or are new to LinkedIn, please join the members-only eCheminfo Group here (It is only one step away) by clicking on the following link:

https://www.linkedin.com/e/gis/1173/77EB680070FF/
(or by pasting it into your Web browser)

Please note that all members are either pre- or post-approved by me.

Through the members-only eCheminfo Group you can:

- Leverage the power of the eCheminfo network to find and reach the new contacts you need
- Accelerate your career through referrals from eCheminfo members
- Know more than a name: view rich professional profiles from fellow eCheminfo members
- Let other eCheminfo members know what you have to offer to them and their contacts
- Limit your network searches to other eCheminfo members only, if and when you wish to do so

Access to special eCheminfo features on LinkedIn is currently free of cost or financial obligations, and is available to eCheminfo members only. Any changes to this policy affecting an individual's service will be first subject to my and the individual member's explicit approval.

Barry Hardy
eCheminfo Community of Practice Manager
Douglas Connect, Switzerland
+41 61 851 0170 (office)

eCheminfo pharma LinkedIn Drug Discovery cheminformatics science conference events

CFP: Posters, Contributed talks, Bursaries for eCheminfo Autumn meetings on Drug Discovery

Poster Abstracts for eCheminfo Autumn InterAction Meetings should be submitted as soon as possible and at the latest by: 15 August ’05 for US meeting posters; 31 August ’05 for European meeting posters.

Posters can be on any informatics or modeling topic (and can also be combined with experimental approaches) of relevance to Drug Discovery.

Poster Abstracts (ca. 300 words) should be sent to eCheminfo at douglasconnect.com

We will select a number of contributed talks to be presented at the meetings based on abstracts submitted.  We also have sponsorship requests under review to support travel bursaries for a selection of young academic investigators to attend the meeting based on submitted abstract.

Papers submitted related to poster presentations or talks will be refereed for consideration for publication in a special Drug Discovery issue of the Molecular Simulation journal.  Deadline for paper submission: 31 October ’05 for US meeting; 30 November ’05 for European meeting posters.

Subscribed members who cannot attend the meetings in Philadelphia or Basel in person will be able to access all meeting presentations with audio and to submit posters through the eCheminfo website. 

You must also have completed your annual membership subscription or meeting registration in time through the Online Ticket Office available after login to http://echeminfo.com/ so that access rights or a meeting place reservation are provided for you.   Alternatively contact Nicki Douglas (nicki.douglas at douglasconnect.com, +41 61 851 0461) for support.  Academic and group rates are available.

Barry Hardy
eCheminfo Community of Practice Manager
Douglas Connect, Switzerland
+41 61 851 0170 (office)

eCheminfo US Autumn 2005 InterAction Meeting:  Applications of Cheminformatics & Chemical Modelling to Drug Discovery
October 11-12, Bryn Mawr College, Philadelphia, USA
and
eCheminfo European Autumn 2005 InterAction Meeting:  Applications of Cheminformatics & Chemical Modelling to Drug Discovery
November 9-10, Swissotel L’entrée Conference Center, Basel, Switzerland

You can view meeting abstracts in the Program area of http://echeminfo.com/

eCheminfo pharma Drug Discovery cheminformatics Molecular Simulation conference meeting science chemistry events

eCheminfo European Autumn 2005 InterAction Meeting

The eCheminfo European Autumn 2005 InterAction Meeting will be taking place at the Swissotel L’entrée Conference Center, Basel, Switzerland, Nov 9-10.  Program information and registration is available through the eCheminfo website at http://echeminfo.com/

The theme of the meeting is the application of cheminformatics and chemical modelling to drug discovery and will include the following sessions:

Virtual Screening, Docking & Scoring, chaired by Miklos Vargyas (ChemAxon); Web-based Services in Drug Design, chaired by Kim Henrick (European Bioinformatics Institute); Computational Biochemistry, chaired by Alessandro Curioni (IBM Zurich); Applications of Machine Learning & Graph Mining in Drug Discovery, chaired by Stefan Kramer (Technische Universitaet Muenchen); Biosensors & Nanofluidics, Nick Quirke (Imperial College London); Protein Folding and Dynamics, chaired by Wilfred van Gunsteren (ETH-Zurich)

Invited Speakers include:
Graham Richards (University of Oxford), Xavier Barril (Vernalis), Amedeo Caflisch (ETH-Zurich), David Morley (Enspiral Discovery Ltd), Didier Rognan (University of Strasbourg), Dimitris Dimitropoulos (European Bioinformatics Institute), Johann Gasteiger (Universitaet Erlangen-Nuernberg), Simon Coles (University of Southampton), Eugene Krissinel (European Bioinformatics Institute), Torsten Schwede (University of Basel), Paul Tavan (University of Munich), Ursula Roethlisberger (Swiss Federal Institute of Technology, Lausanne), Alessandro Curioni (IBM Zurich), Ian Williams (University of Bath), Gerald Monard (Universite Henri Poincare – Nancy), Ken Merz (QuantumBio), Nick Quirke (Imperial College London), Richard Gilbert (E2v Technologies), Andrew De Mello (Imperial College London), Jens Walther (ETH-Zurich), Christoph Helma (University of Freiburg), Peter Willett (University of Sheffield), Joost N. Kok (Leiden University), Gisbert Schneider (Johann Wolfgang Goethe-University), Michael Berthold (University of Konstanz), Jeremy Smith (University of Heidelberg), Wolfgang Wenzel (University of Karslruhe), Thomas Kiefhaber (University of Basel), Xavier Daura (University of Barcelona), Nikolay V. Dokholyan (University of North Carolina), Michele Vendruscolo (University of Cambridge)

The eCheminfo meetings will have exhibitor tables for software demos and evening poster sessions; posters will also be available for viewing through the website.  Posters can be on any informatics or modeling topic of relevance to drug discovery. Those who cannot make the meetings are also able to register to access all presentations, posters and discussions through the eCheminfo website. Registrants for the European meeting will also be able to access the full proceedings with audio of the equivalent US meeting being held in Philadelphia.

Poster Abstracts (ca. 300 words) should be sent to eCheminfo at douglasconnect.com

The InnovationWell European community of practice Autumn meeting will be taking place at the same location and on the same dates as the eCheminfo European meeting.  This meeting will be covering semantic web applications in drug discovery and development, life science intellectual property management and valuation; knowledge management and transfer in R&D and manufacturing, clinical trial productivity, drug safety knowledge management and predictive toxicology.  All eCheminfo registrants will also have access to the InnovationWell meeting activities. (See http://innovationwell.net/ for more details).

Please register early for the meetings as the number of places are limited.  You can register for the meeting on the website or contact Nicki Douglas (nicki.douglas at douglasconnect.com, +41 61 851 0461) to reserve your place.

Barry Hardy
Community of Practice Manager
Douglas Connect

eCheminfo US Autumn 2005 InterAction Meeting

The eCheminfo US Autumn 2005 InterAction Meeting will be taking place at Bryn Mawr College, Philadelphia, US, 11-12 October.  Program information and registration is available through the eCheminfo website at http://echeminfo.com/

The theme of the meeting is the application of cheminformatics and chemical modelling to drug discovery and will include the following sessions:

Virtual Screening, Docking & Scoring, chaired by Max Cummings (Johnson & Johnson); Web-based Services in Drug Design, chaired by Marc Nicklaus, (National Institutes of Health); Protein Folding, Misfolding & Aggregation: Applications to Disease, chaired by Nikolay V. Dokholyan (University of North Carolina); New Developments in Biophysical Applications of Quantum Mechanics, chaired by Ken Merz/Lance Westerhoff (QuantumBio); Simulation of Membranes & Ion Channels, co-chaired by Richard Pastor (FDA) & Michael Klein (University of Pennsylvania)

Invited Speakers include:
Emanuele Perola (Vertex), Mark McGann (Openeye), John Irwin (UCSF), Renee DesJarlais (Johnson & Johnson), Willem Nissink (Cambridge Crystallographic Data Centre), Brad Feuston (Merck), Brett Tounge (Johnson & Johnson), Steve Bryant (NCBI), David Covell (NCI), Andrew Miranker (Yale University), David Teplow (David Geffen School of Medicine at UCLA), Ron Wetzel (University of Tenessee Medical Center), Michael Thorpe (Arizona State University), Feng Ding (University of North Carolina), Mike Pitman (IBM), Jeff Klauda (NIH), Emad Tajkhorshid (Beckman Institute, University of Illinois at Urbana-Champaign), Richard Pastor (FDA), Preston Moore (USIP), Jian Li (Johnson & Johnson), Martin Peters (Penn State), Darrin York (University of Minnesota)

The eCheminfo meetings will have exhibitor tables for software demos and evening poster sessions; posters will also be available for viewing through the website.  Posters can be on any informatics or modeling topic of relevance to drug discovery. Those who cannot make the meetings are also able to register to access all presentations, posters and discussions through the eCheminfo website. Registrants for the US meeting will also be able to access the full proceedings with audio of the equivalent European meeting being held in Basel, Switzerland.

Poster Abstracts (ca. 300 words) should be sent to eCheminfo at douglasconnect.com

The InnovationWell US community of practice Autumn meeting will be taking place at the same location and on the same dates as the eCheminfo US meeting.  This meeting will be covering semantic web applications in drug discovery, personalised medicine, knowledge management and transfer in R&D, clinical trial productivity, drug safety knowledge management and predictive toxicology.  All eCheminfo registrants will also have access to the InnovationWell meeting activities. (See http://innovationwell.net/ for more details).

Please register early for the meetings as the number of places are limited.  You can register for the meeting on the website or contact Nicki Douglas (nicki.douglas at douglasconnect.com, +41 61 851 0461) to reserve your place.

Barry Hardy
Community of Practice Manager
Douglas Connect

eCheminfo Autumn 2005 InterAction Meetings

The focus of the eCheminfo Autumn 2005 InterAction Meetings on Applications of Cheminformatics & Chemical Modelling to Drug Discovery is to bring together world-class researchers working in the drug discovery field, and have them present recent cutting-edge research results. The meetings are intended to bring together researchers in both industry, government and academia and on an international basis.  Both US and European meetings will be held in key pharma and life science centers of activity in the US and Europe.  The emphasis of these community of practice meetings and format is on communication, discussion and networking, leading to new opportunities, collaborations and best practices. 

All sessions will involve presentations from leading invited researchers, roundtable discussions, and poster sessions and software demonstrations running on a local wireless network.  All presentations from both meetings will be available to registrants for remote access through the eCheminfo website. SignUp and registration for the meetings can be completed through the eCheminfo website.

Philadelphia, US, Oct 11-12

Virtual Screening, Docking & Scoring, chaired by Max Cummings (Johnson & Johnson)

Web-based Services in Drug Discovery, chaired by Marc Nicklaus (National Institutes of Health)

Protein Folding, Misfolding & Aggregation: Applications to Disease, chaired by Nikolay V. Dokholyan (University of North Carolina)

New Developments in Biophysical Applications of Quantum Mechanics, chaired by Ken Merz and Lance Westerhoff (QuantumBio)

Simulation of Membranes & Ion Channels, co-chaired by Richard Pastor (FDA) and Michael Klein (University of Pennsylvania)

Basel, Switzerland, Nov 9-10

Web-based Services in Drug Discovery, chaired by Kim Henrick (European Bioinformatics Institute)

Computational Biochemistry, chaired by Alessandro Curioni (IBM Zurich)

Fluid Flow in Nanopores, chaired by Nick Quirke (Imperial College London)

Applications of Machine Learning & Graph Mining in Drug Discovery, chaired by Stefan Kramer (Technische Universitaet Muenchen)

Protein Folding and Dynamics, chaired by Wilfred van Gunsteren (ETH-Zurich)

Barry Hardy
eCheminfo Community of Practice Manager
eCheminfo.com