Cheminfostream

The Mukuni Project: Lions and Cheetah

I have posted a short summary with photos on our visit with the new Mukuni lions and cheetah conservation project located just outside Livingstone in Zambia at:

http://barryhardy.blogs.com/theferryman/2009/02/walking-with-lions-and-licked-by-cheetahs-a-visit-with-the-mokuni-project-in-zambia.html

From the Caprivi Delta to 2009 activities

I had an interesting and productive expedition in the Caprivi Delta in Namibia at the end of 2008.  I have posted a description of some experiences there on The Ferryman and look forward to more conservation and sustainable development work later this year and beyond.

But 2009 is here and we are all tired already of the pessimistic news of the year ahead!

Nevertheless, our new OpenTox Predictive Toxicology research project has been progressing and I encourage you to join the community for this exciting project.

We will be holding our discovery informatics workshop week in Oxford again in July, with the interesting addition of a case study approach on kinases this year.  We are also adding a second week dedicated solely to Predictive ADME and Tox problems. Both weeks should be excellent group working experiences.  Please visit the eCheminfo community site for more details.

We are currently planning our community of practice activity for the year, which will include an introduction of new virtual resources and activities, and the planning for our annual meeting at Bryn Mawr in October.  We should make progress I hope on several initiatives including the new PDB ligands initiative of Marc Nicklaus (NIH), the virtual screening intiative and further collaborative projects.  Do contact me on barry.hardy -(at)- douglasconnect.com to discuss further.

Barry

eCheminfo Autumn Community of Practice meeting 2007

The eCheminfo Autumn Community of Practice meeting will take place the week of October 15 at Bryn Mawr College, Philadelphia to discuss latest research applications, methods and best practices in drug discovery informatics, design and modelling.

The following conference sessions will be held:
16 October: Virtual Screening, chaired by Christopher Austin (NIH) and Ajay Jain (UCSF)
16 October: Structural Biology, chaired by Max Cummings (Tibotec Pharmaceuticals)
17 October: Structure-based Drug Design, chaired by Jose Duca (Schering-Plough)
17 October: Fragment-based Drug Discovery, chaired by Maria Kontoyianni (Crystax Pharmaceuticals)
18-19 October: Predictive ADME/Toxicology, chaired by Tony Hopfinger (University of New Mexico College of Pharmacy)

Additional workshop activity on virtual screening best practices, knowledge management in R&D and advances in predictive ADME and toxicology will also be held.

Conference speakers include:
Stephen Burley (SGX Pharmaceuticals), Georgia McGaughey (Merck), Charles Lesburg (Schering-Plough), Rick Beger (FDA), Marc Nicklaus (NIH), Woody Sherman (Schrodinger), Daniel Cheney (Bristol Myers Squibb), Paul Labute (Chemical Computing Group), Ajay Jain (UCSF), Alan Cheng (Amgen), Tony Hopfinger (University of New Mexico), Anthony Klon (Pharmacopeia Drug Discovery), Artem Cherkasov (University of British Columbia), Dennis Pelletier (Pfizer), Chaohong Sun (Abbott), Xavier Barril (University of Barcelona), Jose Duca (Schering-Plough), Terry Stouch (JCAMD), Natasja Brooijmans (Wyeth), Gerard Kleywegt (University of Uppsala), Vladimir Poroikov (Russian Academy of Sciences), Christoph Helma (in silico toxicology), Ann Richard (EPA), Judy Madden (Liverpool John Moores University), Julian Tirado-Rives (Yale), Heather Carlson (University of Michigan), Joseph Tomaszewski (NCI), Joseph Contrera (FDA), Christopher Austin (NIH), Jerome Hert (UCSF), Renate Sekul (Graffinity), Gunther Stahl (Tripos), John W Liebeschuetz (CCDC), Wilfried Langenaeker (Silicos), Zsolt Zsoldos (SimBioSys), Paul Hawkins (OpenEye Scientific Software), François Delfaud (MEDIT), Anatoly Ruvinsky (University of Kansas), Robin Taylor (CCDC), Eric Jamois (Strand Life Sciences), David Gilmour (Tacit), Alex Heiphetz (Delta L Training), Frank Guerino (TraverseIT), Salvatore Alesci (Wyeth), Darius Dziuda (CCSU), Laszlo Boros (Sidmap) Fred Cohen (Fast Track Systems), Alex Tropsha (UNC), Dimitris Agrafiotis, (Johnson & Johnson), Carl Elkin (Schering-Plough)

Poster Session
We will be running poster sessions in the evenings at the meeting with themes: knowledge management (Tuesday), drug design (Wednesday) and drug development and ADMET (Thursday). This option is available to all meeting attendees. Please send your abstract and biography of ca. 300-500 words each to eCheminfo -(at)- douglasconnect.com for approval.

Program Brochure:

Download eChemProgramBrynMawr07-web2.PDF

More information at http://echeminfo.com/COMTY_conferences

eCheminfo cheminformatics chemoinformatics bioinformatics Medicinal Chemistry Computational Chemistry Virtual Screening Docking Molecular Modelling Molecular Modeling pharmaceutical pharma meeting workshop training Oxford Critical Path toxicology Bursary Life Sciences Pharma Drug DiscoveryResearch and Development Drug Development Healthcare Innovation Knowledge Management events

International Cooperation in Predictive Toxicology

A variety of initiatives of relevance to the development of ADME/Toxicology resources of value to supporting improved productivity in drug discovery and development are in progress in different organisations and countries.  There is potential for great benefits for collaboration and alignment between such initiatives so as to support the robust development of the emerging field of predictive toxicology and to advance goals related to heathcare safety and development as expressed in the FDA's Critical Path Initiative in the USA and the EU's Innovative Medicines Initiative in Europe.

To further development and progress in this area we are scheduling the following activity:

International Forum & Workshop on Cooperation on ADME/Tox
18-19 October 2007
to take place at the Community of Practice Meeting, Autumn 2007
a joint InnovationWell and eCheminfo InterAction Meeting
Bryn Mawr College, Philadelphia
http://www.echeminfo.com/COMTY_conferences

This forum and workshop will have an agenda developed by workshop leaders to address ways forward for international cooperation and including discussion of the following topics:

• latest advances in QSAR and ADME/Tox methodologies and resources
• impact of government and regulatory policy and legislation in the US and Europe
• potential and barriers for replacing animal testing by alternative approaches
• actions for data integration and knowledge sharing between initiatives
• the role of semantic web approaches in uniting structured data from multiple resources
• the role of natural language processing for processing unstructured information
• extraction of data from the scientific literature
• methods and procedures for secure testing of commercial data that could be acceptable to industry
• application of advanced search and agent technologies
• frameworks for computational model testing and validation
• impact of knowledge management approaches
• collaboration and community support structures and environments

The agenda of the forum and workshop will be designed by a set of workshop leaders so as to maximise interaction, discussion, issue resolution, and action plans for cooperation.  In addition to presentations on latest developments, workshop activities will address specific challenges to progress in the field and areas where collaboration can support integration and alignment of programs and resources and reduction of duplication.  An Innovation Cafe format will be used in which the group will define a scenario in which optimum confidence in predictive toxicology methods has been reached and will then prioritize steps for achieving that goal.  The resulting roadmap should provide action plans where cooperation between initiatives can accelerate the contribution of predictive toxicology methods to enhanced confidence in safety of new healthcare products and progressing the goal of reduction and replacement of animal testing by computational methods.  Virtual communication and collaboration approaches will be used pre- and post-event to maximise the benefit of the workshop.

Workshop leaders are being invited from the US and Europe and will include representatives from industry, government and academia.

Barry Hardy

Community of Practice Manager

eCheminfo InnovationWellcheminformatics chemoinformatics bioinformatics Medicinal Chemistry Computational Chemistry Virtual Screening ADME ADMET toxicology Molecular Modelling Molecular Modeling pharmaceutical pharma meeting workshop training Oxford Critical Path toxicology Bursary Life Sciences Pharma Drug Discovery Research and Development Drug Development Healthcare Innovation Knowledge Management 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)

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

InnovationWell launches Drug Safety Knowledge Management program

The new InnovationWell site is now open at innovationwell.net

The community, site and activities of this community of practice have stemmed from a program which has been focused for the past 18 months around knowledge management issues and approaches in the life science and pharmaceutical industries. InnovationWell is a member-based community for those with interests in integrated knowledge-based innovation and best practices in the pharmaceutical and life sciences industry.

A new Drug Safety program is now open on InnovationWell which focuses around discussion of strategic knowledge issues and best practices in Drug Safety and building a Drug Safety Body of Knowledge. The program will be following our InterAction meeting format where presentations, discussions and networking occur in executive face-to-face meetings (25-26 April in Philadelphia, USA, and 30-31 May in Basel, Switzerland) and additionally in the InnovationWell collaborative environment, before, during and after the meetings.

Our existing programs in knowledge management in pharma R&D and knowledge integration across the life science product life cycle will continue in 2005 supported by the InnovationWell collaborative environment and additionally in InterAction meetings running in the Autumn. Further program announcements on the Autumn meeting will be posted in this blog and through the InnovationWell Web site.

From the modeling and informatics community audience addressed by this blog, we would be particularly interested in hearing from potential Spring activity participants with solutions of relevance to drug safety including support solutions, in silico modeling, semantic approaches, search technologies, etc.

Barry Hardy

Douglas Connect

Pacific Rim Conference in Nanoscience brought from Australia to your PC

The InterNanotech Hub presents over the Internet the Program from the Pacific Rim Conference in Nanoscience, Broome, Australia, held 7-12 September 2004. The conference was chaired by Professor Nick Quirke, Imperial College London, and includes contributions from leading researchers in the Pacific Region, in addition to invited top speakers from Europe and the USA.

All lectures including slides and audio from the conference are available through the Web site located at http://internanotech.net/.

All virtual registrants may present a poster through the Web site for consideration for viewing and discussion at any time.

This conference is multidisciplinary, includes the disciplines of physics, chemistry, biology and engineering, and contains a significant amount of leading chemistry research in nanoscience.

The program covers current key research areas in nanoscience including nanofluidics, nanobio interfaces, nanofabrication, water, energy and minerals, nanoparticles, and computational nanoscience.

The virtual conference provides an opportunity to those who were unable to attend the physical conference in Broome, Australia to access and listen to all talks from the conference.

InterNanotech Conference abstracts and news and views are available on an ongoing basis through the Blog located at http://barryhardy.blogs.com/nanomosis/

Please visit http://internanotech.net/ for further program information and to signup.

Barry Hardy, Ph.D.
Douglas Connect, Switzerland
www.douglasconnect.com
+41 61 851 0170 (office)
Blogs:
On Nanotechnology - Nanomosis: http://barryhardy.blogs.com/nanomosis/
On Cheminformatics & Modelling - Cheminfostream: http://barryhardy.blogs.com/cheminfostream/

Deploying Grid Computing for Generating Drug Candidates

Karl Harrison, Oxford University reports in a Virtual Talk on the Cheminformatics and Modelling site on the drug research they have carried out using a Grid computing approach on a massive scale. This Oxford University/UD.com Project has covered three areas: anti-cancer drug discovery, anthrax poison cures, and recently investigating smallpox virus enzymes.  The Project has been able to harness 300,000 years of computing time as a result of PC computing cycles donated by more than 2 million project members.   With such a massive donation the project was effectively deploying a distributed calculation engine that was faster than the world’s fastest current supercomputer. (continued...)