Cheminfostream

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

Chemical Knowledge Integrated Environments

I list a few questions here with regards to enabling Chemical Knowledge Integrated Environments.  If a collective set of affirmatives could be given, we could have tremendous benefit to both the chemical and pharmaceutical industries and the academic world of research:

Can we effectively, quickly and easily exchange chemical information in context?

Can we exchange chemical knowledge between chemists? Between chemists and other disciplines? Automatically between systems? Across the life science product life cycle?

Do we have a standard universally agreed format for the description of chemical structures and analytical information?

Can desktop applications receive all relevant chemical information alerts from global sources that are personalised to my interests?

Can scientists working with varied and heterogenous applications easily exchange chemical information in collaborative research and development systems?

Do we have a Chemical Semantic Web?

Pharma R&D Data Management using an Enterprise Electronic Lab Notebook Approach

A very wide variety of information is generated during the process of Pharma R&D; this information needs to be captured and stored for intellectual property (IP) purposes, but more importantly, needs to be utilised to drive the future scientific research efforts. Capturing the information generated by research staff by using electronic versions of the paper laboratory notebook is a rapidly evolving application area.

The types of data to be handled, and the means by which the data is to be archived, reported, validated and utilised are also changing very rapidly. In his presentation Robert Scoffin of CambridgeSoft gives an overview of the Electronic Laboratory Notebook (ELN) application area to highlight the advantages of an ELN over a paper-based system.

Scoffin points out that the pharma and biotech industry need ELN solutions that satisfy long-term data archival requirements, improve productivity but maintain controls on costs.  Although an estimated 90% of systems currently followed a mixed lab notebook model of paper and electronic, an increased use of electronic-only systems is underway.

ELNs enable knowledge obtained from previous research projects with molecules to be captured and aid decision-making in new projects.  Creation of a future-proofed knowledge store provides a valuable long-term asset for the organisation from which they can be seeing returns 10 to 20 years on.  ELNs must also cope with increasingly complex regulatory requirements and intellectual property must be captured and protectable from a legal point of view. 

Integrating electronic lab notebooks and knowledge management systems to accelerate discovery

We now have the talk "Integrating electronic lab notebooks and knowledge management systems to accelerate discovery" delivered by Lorie Karnath, Managing Director International and Jeff Spitzner, Chief Scientific Officer, Rescentris available on the Cheminformatics and Modelling website site.  The problem of many different incompatibilities between data formats provides a major challenge to the pharmaceutical industry.  At a time when knowledge integration and sharing, collaboration and business agility are becoming increasingly important, proprietary formats, incompatible systems and sheer data volume and complexity provide significant barriers to progress. In this Virtual Seminar we hear about the progress being made in the Life Science and bioinformatics areas so as to enable XML-based interoperability within the context of R&D and electronic laboratory notebook systems.  The effort includes a new $6 million public-private partnership involving Ohio State University and Rescentris to enable greater progress in biomedical research.  When I questioned Jeff Spitzner on how the significant barriers to integration over a large number of equipment and IT vendors in the bio, chemistry and medical information spaces could be overcome, he admitted that this could not be achieved in a week or even a year, but that the pharmaceutical industry should supply pressure to drive the market in this direction.

Chemical Informatics & Modelling Open Source Community

I would like to support a free-access Chemical Informatics & Modelling Open
Source Community area on the Cheminformatics Hub where discussions
between researchers and developers on Open Source projects, proposals and
collaborations could take place.  Supporting facilities provided will
include collaborative document sharing, discussion, alerting, and chat
and  voice-based meeting facilities.  For such an area to work and be
active, we need a core working group who would be willing to "drive" and
actively participate in this community.  If interested in joining such a
group, please contact me with your interest and suggestions.

About the Cheminformatics & Modelling Community of Practice

The Cheminformatics & Modelling website echeminfo.com is an Internet-based community system for the cheminformatics and chemistry communities which was opened in November 2003.  Activities include:

- Virtual Conferences and Lectures: keep up with the latest developments from experts around the globe, talk to presenters live or listen to recorded events, ask your questions
- Networking:  contact other members on the Hub for advice, recruitment or potential collaboration
- Company Exhibitor area:  view latest product information and news from companies which supply cheminformatics products and services, alert them with your questions or arrange an online meeting with them
- Meetings facilities:  Hub members may use the Hub meeting facilities to arrange a private or open meeting with other Hub members
- Library:  View previous presentations, lectures and panel discussions on the Hub. 
- Community and Discussion groups:  create your own sub-community and discussion group where you can carry out your own group discussions

Please visit echeminfo.com and register to access facilities and to be kept informed of upcoming activities.

Barry Hardy
www.douglasconnect.com

Cheminfostream opens

I have started this Cheminfostream Blog as a place where I will post news and views in the areas of cheminformatics, chemical modelling and chemical information.  The Blog is a complementary if somewhat different different space to our recently launched Cheminformatics & Modelling Community of Practice Hub at eCheminfo.com.  In this Blog I will report on presentations, discussions and activities occuring on this Hub but will also be including selected news and developments from other sources and projects and the field in general.  I welcome your comments and interaction!

Barry Hardy
www.douglasconnect.com