A call for new MMV Malaria Box screening data depositions

Last year, MMV released the MMV Malaria Box, a physical set of 400 probe- and drug-like compounds with confirmed anti-malarial activity. The 'Box' has been since distributed to a large number of academic labs around the world, where the compounds are screened against other plasmodia strains and pathogens such as schistosoma and mTB. The assay results have started coming back in the form of data depositions and, we, as MMV partners, are doing our best to integrate them with both the malaria-data database, as well as the main ChEMBL one. Recent examples of such MMV Malaria Box screening data depositions include:

• An mTB screen by the Nathan lab in Cornell


• A schistosoma screen by Conor Caffrey and colleagues in UCSF


• A plasmodium apicoplast screen by the Derisi lab in UCSF, as reported in our post last week

In addition, we curate and integrate the bioactivity data produced by the excellent Open Source Malaria project.

The value of sharing screening data openly, especially in the field of NTD basic research, could not be emphasised more,as it:

• minimises the duplication of effort among labs


• accelerates research outcomes


• leads to more informed decisions


• fosters synergies and collaborations among researchers


• shifts the focus of competition to between ideas as opposed to data access rights

Therefore, we would like to encourage you to deposit your NTD/MMV box screening data, both positive AND negative, regardless of whether they have been published or not, to ChEMBL. We will make sure that your data are appropriately integrated, searchable and downloadable with their provenance visible and properly acknowledged. More importantly, we will make sure your data are open and freely shareable by everyone. 



If you would like to deposit your data here or enquire further, please get in contact.

The ChEMBL Team

Competition Time - Teach-Discover-Treat 2014

Teach-Discover-Treat (TDT) is excited to announce our 2014 Competition. We have four exciting challenges that focus on developing and disseminating computational workflows for drug discovery of neglected diseases with a premium on reproducibility.

Three cash prizes - plus partial reimbursement of travel - will be awarded! Winners are required to present their work at the TDT Award symposium during the Fall 2014 ACS National Meeting in San Francisco, California.

Create and submit computational workflows that inspire drug discovery activities using freely available software tools. Detailed informationabout the 2014 Competition can be found here: http://www.TDTproject.org/2014-competition.html

Submissions deadline is February 3, 2014.

The TDT Steering Committee


Hanneke Jansen, Rommie Amaro, Jane Tseng, Wendy Cornell, Patrick Walters and Emilio Xavier Esposito



@TeachDiscoTreat

New ChEMBL-NTD Depositions

We are very pleased to announce the release of two new datasets on the ChEMBL-NTD portal.



The first dataset is provided by the Drug for Neglected Diseases initiative (DNDi) and is focused on the selection and optimization of hits from a high-throughput phenotypic screen against Trypanosoma cruzi. The paper describing the dataset in more detail can be accessed here and the data can be downloaded from here.

 

The second dataset from the DeRisi Lab UCSF and is focused on the screening of MMVs Malaria Box compounds in Plasmodium falciparum, to understand if anti-malarial compounds target the apicoplast organelle. More details about the dataset can be found here and the data can be downloaded from here.  



Both datasets will be loaded into the next version of ChEMBL, which will be due out early next year.



The ChEMBL - Neglected Tropical Disease portal is a repository for Open Access primary screening and medicinal chemistry data directed at neglected diseases. If you would like to deposit your data here please get in contact.



The ChEMBL Team

New Bot on the Blog

Following the success of our ChEMBL Bot, there is now a new faithful bot out there which answers to the name @MalariaSARLit and is looking for new followers. Its job is to tenaciously monitor PubMed for new malaria-related publications, score them according to our ChEMBL-likeness score and tweet a ChEMBL-like one daily at noon GMT. Followers of the bot will get a free and reliable antimalarial SAR paper alert every day in their twitter feed.  

George (NKOTB fan)

Paper: Target Prediction for an Open Access Set of Compounds Active against Mycobacterium tuberculosis

Here's a paper detailing some multi-method target prediction work as part of the GeMoA FP7 project. Proud, as ever, to publish Open Access.

%A Martínez-Jiménez F
%A Papadatos G
%A Yang L
%A Wallace IM
%A Kumar V
%A Pieper U
%A Sali A
%A Brown JR
%A Overington JP
%A Marti-Renom MA
%D 2013 
%T Target Prediction for an Open Access Set of Compounds Active against Mycobacterium tuberculosis
%J PLoS. Comput. Biol. 
%V 9
%P e1003253
%O doi:10.1371/journal.pcbi.1003253

jpo