Cheminfostream

Cheminformatics Workshop Week on Drug Discovery in Oxford

We are running the eCheminfo drug discovery workshop week at Oxford University this year the week of 20-24 July.

Workshop groups will study problems with hands-on examples using computational drug discovery methods and discuss issues highlighted by examples and Case Studies presented by instructors. A Case Study set with a focus on Kinases will be used to link all workshop activities throughout the week.

Workshop topics will include:

- Virtual Screening
- Structure-based Drug Design & Planning
- Ligand Optimisation & Library Design
- Structure Search, Similarity and Property Estimation
- Bioactive Conformations & Conformational Search
- Pharmacophore Modelling for Lead Identification
- Fragment-based Drug Design
- Free Energy-based Calculation of Binding Energies
- Modelling Reactions & Synthetic Feasibility of Workshop Libraries
- Application of ADME and Metabolic Property Prediction to Library Design

A Bursary Award will be used to support the attendance of a selection of academic participants, who may be working in any area of research related to drug discovery. To apply for the bursary please send an email with a) description of your research (ca. 500 words); b) your training needs (ca. 500 words), c) your CV to eCheminfo -[at]- douglasconnect.com by 27 February 2009.

More information on program can be found at: eCheminfo Drug Discovery Workshop 2009 in Oxford Program

Registration: Registration for eCheminfo Drug Discovery Workshop 2009 in Oxford

or contact Nicki Douglas at eCheminfo -(at)- douglasconnect.com

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

Predictive ADME and Toxicology workshop in Oxford

For the first time we are holding a predictive ADME and Toxicology workshop in Oxford this summer.  It should be a valuable and rewarding experience that adds to our summer workshop activities there.  I believe we have a really good group of facilitators gathered that should make for an excellent working week. We will take a working, problem-solving approach to case study datasets throughout the week.

Here is the program as a pdf download:

Download ECheminfoADMETProgramOxford09

More detail on the program abstracts and schedule in the continuation below.

Barry

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