I’m sure many of us have come across instances where introduction of a single methyl group results in an unexpected increase in affinity. If you have you might like this paper in J Med Chem.

Methyl Effects on Protein–Ligand Binding

Cheryl S. Leung, Siegfried S. F. Leung, Julian Tirado-Rives, and William L. Jorgensen
A literature analysis of >2000 cases reveals that an activity boost of a factor of 10 or more is found with an 8% frequency, and a 100-fold boost is a 1 in 200 event….The greatest improvements in activity arise from coupling the conformational gain with the burial of the methyl group in a hydrophobic region of the protein.

DOI: 10.1021/jm3003697

Open Drug Discovery Teams (ODDT) is now available on the iTunes Store.

The idea behind ODDT is that there are many rare of neglected diseases that might benefit from collaborative efforts from scientists from multiple disciplines, ODDT is an application that supports informal interactions, provides a means to explore relevant information in a flipboard like interface in particular information tagged by other scientists with similar interests. The image below gives you an idea of the topics currently discussed.



This slideshow explains the genesis of the project, and how it has evolved.




So why not fire up iTunes and download the free app and get involved?

I’ve just updated the pages devoted to fragment-based screening

Fragment Collections
Fragment Collection Profiles
Fragment-Based Screening
Known Fragment Hits

Many thanks to all who provided details of their fragment collections.

I’ve just updated the pages containing Acid and Ester bioisosteres.

ChEMBL 13 has been released.

This release includes updates to the manually extracted Medicinal Chemistry literature, updates to OrangeBook drug approvals and a update from PubChem BioAssay. This release also contains data sets related to screening against human African Trypanosomiasis and Chagas disease. Both data sets have been deposited by the Drugs for Neglected Diseases Initiative (DNDi).

This latest version of the ChEMBL database contains:

• 1,304,115 compound records
• 1,143,682 distinct compounds
• 617,681 assays
• 6,933,068 bioactivities
• 8,845 targets
• 44,68 documents
• 8 data sources

The data can be downloaded from the ChEMBL website.

I’ve added links to the MACiE database (Mechanism, Annotation and Classification in Enzymes), to provide more information on the mechanisms of the Aspartic, Serine and Cysteine Proteases.

Also started a page on metalloproteases.

Registration and abstract deadlines will be closing on 1st March 2012
Pleae note that registration without abstract submission is also possible.

Conference website: www.embl.de/training/events/2012/BMP12-01

Venue: EMBL Advanced Training Centre, Heidelberg, Germany

This annual conference will bring together malaria researchers from Europe and overseas in order to present and share recent groundbreaking findings on fundamental malaria research.

Topics covered include: - Immunobiology and Pathophysiology - Parasite Molecular and Cell Biology - Vector Parasite Interactions - Modelling and Systems Biology We also invite you to register for a two and a half day workshop designed to provide you with training in effective use of several online resources relevant for Plasmodium research, including: - GeneDB (http://GeneDB.org) - PlasmoDB (http://PlasmoDB.org) - VectorBase (http://VectorBase.org) The workshop will start at 9am on Saturday May 12th and run until Monday May 14th. You are welcome to circulate this announcement to interested members and groups within your institute.

We look forward to welcoming you in Heidelberg, Germany.

Matthew Berriman, Wellcome Trust Sanger Institute, United Kingdom Peter Bull, KEMRI Wellcome Trust, United Kingdom Flaminia Catteruccia, University of Perugia, Italy Lisa Ranford-Cartwright, University of Glasgow, United Kingdom Till Voss, Swiss Tropical and Public Health Institute / University of Basel, Switzerland

If you have any questions, please do not hesitate to contact Tim Nuernberger. Email: tim.nuernberger@embl.de European Molecular Biology Laboratory

I’ve updated the bioisosteres section, adding a number of new examples of bioisosteric replacements.

I’ve updated Bioisosteres section adding several new examples to the Ester and Amide bioisosteres.