The ChEMBL-og

The results of the  Teach-Discover-Treat (TDT) 2014 challenge were out earlier this week. TDT is an initiative to provide high quality computational chemistry tutorials that impact education and drug discovery for neglected diseases with a special focus on freely available software tools and reproducibility.  We are very happy to announce that Rodrigo Ochoa , former summer intern in the group two years ago, won the second place (KNIME award) at the TDT challenge . Rodrigo’s entry was based on myChEMBL ( Open Innovation track) and contains several KNIME and IPython Notebook tutorials within an NTD computational research setting.   More details  here . PS: Watch this space for an update on myChEMBL very soon.  Team myChEMBL

We got involved in the analysis of a really interesting GWAS/metabolomics study, with a publication just appearing in Nature Genetics. A link to the paper is here . Genome-wide association scans with high-throughput metabolic profiling provide unprecedented insights into how genetic variation influences metabolism and complex disease. Here we report the most comprehensive exploration of genetic loci influencing human metabolism thus far, comprising 7,824 adult individuals from 2 European population studies. We report genome-wide significant associations at 145 metabolic loci and their biochemical connectivity with more than 400 metabolites in human blood. We extensively characterize the resulting in vivo blueprint of metabolism in human blood by integrating it with information on gene expression, heritability and overlap with known loci for complex disorders, inborn errors of metabolism and pharmacological targets. We further developed a database and web-based resources for data...

There's an Open Access opinion paper out in J. Chem. Biol. on the potential application of chemo/bio joint QSAR techniques that have historically been developed and applied to primarily human pharmaceutical applications, to the agrochemical area. Link to the paper is here . Later in the summer of 2014, there is some very exciting news on agrochemical data for ChEMBL! %0 Journal Article %D 2014 %@ 1864-6158 %J Journal of Chemical Biology %R 10.1007/s12154-014-0112-2 %T Towards predictive resistance models for agrochemicals by combining chemical and protein similarity via proteochemometric modelling %U http://dx.doi.org/10.1007/s12154-014-0112-2 %I Springer Berlin Heidelberg %8 2014-05-15 %K Polypharmacology %K Cheminformatics %K Machine learning %K Resistance %A Westen, Gerard J.P. %A Bender, Andreas %A Overington, John P. %P 1-5 %G English

ATC Code: Wikipedia: Siltuximab ChEMBL: CHEMBL1743070 On April 23rd 2014 the FDA approved Siltuximab (Sylvant™) for the treatment of patients with multicentric Castleman’s disease (MCD) who are human immunodeficiency virus (HIV-)-negative and human herpes virus-8 (HHV-8)-negative. Castleman disease (Also known as giant or angiofollicular lymph node hyperplasia, lymphoid hamartoma, or angiofollicular lymph node hyperplasia) is an abnormal non-cancerous growth of the lymph node that can resemble lymphomas. It is contributed to by hyperproliferation of cytokine-producing lymphocytes. Castleman disease can be unicentric (involving a single lymph node) or multicentric (systemic). Siltuximab is approved for the multi centric disease. Overproduction of IL-6 has been linked to systemic manifestations in patients with MCD. Siltuximab is a chimeric (human and mouse) anti-IL6 antibody. It binds human IL-6 thus preventing the interaction of IL-6 to both soluble and membrane- bound ...

ATC Code: Wikipedia: Ramucirumab ChEMBL: CHEMBL1743062 On April 21, 2014 the FDA approved Ramucirumab (Cyramza™) for the treatment of patients with advanced or metastatic, gastric or gastroesophageal junction (GEJ) adenocarcinoma with disease progression on or after prior treatment with fluoropyrimidine- or platinum-containing chemotherapy. Gastric cancer has a very poor prognosis, with adenocarcinomas constituting ~95% of all gastric cancers ( CRUK ). In a randomized, double-blind, multicenter study of ramucirumab plus best supportive care (BSC) compared with placebo plus BSC of 355 patients with locally advanced or metastatic gastric cancer (including adenocarcinoma of the gastro-esophageal junction [GEJ]), ramucirumab improved the overall survival to a median of 5.2 months, compared to 3.8 with the placebo arm. Progression-free survival (PFS) was improved from a median of 1.3 months in the placebo arm to 2.1 months in the ramucirumab arm. Cyramza has been is...

Last year Louisa Bellis toured the UK to present on SMSdrug.net  and ChEMBL. The tour was well received and a large number of people that had not heard of ChEMBL were introduced to ChEMBL. Following the success of the previous tour, Gerard van Westen (EMBL –EBI) is going to be doing a 2014 ChEMBL tour. This year’s tour will be going to the BeNeLux. For dates and locations see below. Please feel free to attend and meet up / chat on ChEMBL, contactable via email on gerardvw [at] ebi.ac.uk Current dates are as follows: 19th of May – Maastricht University Host: Egon Willighagen Time: 12.00-17.00 ChEMBL + Allosteric modulators 20th of May – Maastricht University Host: Jos Kleinjans Time: 09.00 - 11.30 ChEMBL + Advanced ChEMBL 20th of May – KU Leuven Host: Pieter Annaert Time: 14.00 -17.00 ChEMBL 21th of May – KU Leuven Host: Piet herdewyn Time: 09.00 -10.00 ChEMBL 21th of May – University of Luxembourg Host: Reinhard Schneider Time: 13.00 - 17.00 ...

ATC Code:  Unavailable Wikipedia:   Florbetaben_F18 ChEMBL:  CHEMBL1908906 On March 19th the FDA approved  Florbetaben F18 (Neuraceq™) as a radioactive diagnostic agent for Positron Emission Tomography (PET) imaging of the brain to estimate β-amyloid (βA) neuritic plaque density in adult patients with cognitive impairment who are being evaluated for Alzheimer’s disease or other causes of cognitive decline. Alzheimer's disease is the most common form of dementia, can currently not be cured and is characterised by a progressive disease pattern that usually leads to death.  Alzheimer's is predicted to affect 1 in 85 people globally by 2050 . Target(s) Florbetaben binds with high affinity to βA  in brain homogenates and selectively labels βA plaques and cerebral amyloid angiopathy. βA ( PDB  ; Uniprot  P05067 ) denotes 36-43 length peptides that are believed to be crucially involved in the Alzheimer's disease mechanism....