The ChEMBL-og

We are pleased to announce the release of ChEMBL_19 . This version of the database was prepared on 3rd July 2014 and contains: 1,637,862 compound records 1,411,786 compounds (of which 1,404,752 have molfiles) 12,843,338 bioactivities 1,106,285 bioassays 10,579 targets 57,156 abstracted documents Data can be downloaded from the ChEMBL ftpsite . Please see ChEMBL_19 release notes for full details of the changes in this release. New crop protection data We have now expanded the content of ChEMBL to include data relevant to crop protection research. Bioactivity data covering insecticides, fungicides and herbicides were extracted from a number of different journals such as J. Agric. Food. Chem., J. Pesticide Sci., Crop Protection and Pest Manag. Sci. The addition of this dataset to ChEMBL was funded by Syngenta . In total, more than 40K compound records and 245K activities were added in this dataset. These data are included in the 'Scientific Literature' data so...

The July 28 deadline for podium abstract submissions for  SLAS2015  is just a few weeks away. Please consider responding to this call to play an important role in the industry-leading event located at the intersection of science and technology. Abstract submissions from industry, academia and government professionals are welcome. Submit Your Abstract  » SLAS is currently accepting both podium and poster presentation abstracts for consideration towards the scientific program at  SLAS2015 . Program tracks include: Assay Development and Screening Automation and High-Throughput Technologies Bioanalytical Techniques Biomarker Development and Applications Drug Target Strategies Informatics Micro/Nano Technologies Visit the  SLAS2015 Web site  for detailed track descriptions. Presenting at SLAS2015 positions both you and your organization as a leader in your field. Serving as a presenter is also sure to expand your professional network and...

It's that time of year again, when we advertise our fun and engaging course on computational drug discovery. This year it is held on the  17th to 21st November 2014 , at the Wellcome Trust Genome Campus, Hinxton, Cambs UK. This workshop provides participants with the underlying principles of computational chemical biology and addresses how these methods are applied in the field of drug discovery. It will explore approaches to accessing data, combining different data types and introduce the tools available to assist analysis work. Practical sessions will guide participants in retrieving and analysing chemogenomic, proteomic and metabolomic data for target analysis.   Target Audience   This workshop is suitable for both academic and industrial researchers interested in drug discovery from a range of biological disciplines. An undergraduate level of biology is essential and participants should have a basic understanding of UNIX, programming and runn...

myChEMBL is distributed as a Virtual Machine (VM), which is good because you can treat it like another file on your filesystem. It can be transmitted, copied, renamed, deleted,  etc . The myChEMBL VM behaves like a sandbox, so software installed there can't harm your computer. But there are sometimes costs associated with using a VM, for example VMs are usually several percent slower than the host they are running on. There are also a number of scenarios where using a VM may not optimal or even possible, for example: You just want to enrich your existing machine with chemistry-related software The only machine you have is itself virtual - VM provisioning software often prevents you from installing a VM within a VM When performance is critical In these cases you may not want the whole myChEMBL VM, only the software that it ships with. Fortunately we have a script, that automates the process of creating our customized VM. But not only that - we keep it publicly avail...

      TL;DR install Vagrant and VirtualBox run vagrant init chembl/myChEMBL && vagrant up wait a bit... go to http://127.0.0.1:8000/ enjoy! What have I just done? Vagrant is a tool for building and deploying complete development environments and myChEMBL 18 now supports installation via Vagrant. We achieved this by first creating a myChEMBL Vagrant Box , which we then register on the Vagrant Cloud . This then allows users to install myChEMBL on there local system using two simple commands*: vagrant init chembl/myChEMBL vagrant up *assumes you have vagrant installed It's that simple! After you type this into your system console, the expected output should be similar to the one below: What are those two commands doing? The first command initializes the current directory to be a Vagrant environment by creating an initial Vagrantfile and prepopulates the config.vm.box setting in the created Vagrantfile. This happens immediately. T...

Motivation The CheMBL Web Services provide simple reliable programmatic access to the data stored in ChEMBL database. RESTful API approaches are quite easy to master in most languages but still require writing a few lines of code. Additionally, it can be a challenging task to write a nontrivial application using REST without any examples. These factors were the motivation for us to write a small client library for accessing web services from Python. Why Python? We choose this language because Python has become extremely popular (and still growing in use) in scientific applications; there are several Open Source chemical toolkits available in this language, and so the wealth of ChEMBL resources and functionality of those toolkits can be easily combined. Moreover, Python is a very web-friendly language and we wanted to show how easy complex resource acquisition can be expressed in Python. Reinventing the wheel? There are already some libraries providing access to ChEM...

Wikipedia : Albiglutide ChEMBL :  CHEMBL2107841 On April 15th the FDA approved Tanzeum (albiglutide) subcutaneous injection to improve glycemic control, along with diet and exercise, in adults with type 2 diabetes. Type II diabetes Type II diabetes is a metabolic disorder that is characterized by high blood sugar (hyperglycemia) due to insulin resistance or relative lack of insulin. The disease affects millions of patient world-wide and can lead to long-term complications if the blood levels are not lowered in the patients: heart diseases, strokes and kidney failure. Albiglutide The drug is a dipeptidyl peptidase-4-resistant glucagon-like peptide-1 dimer fused to human albumin. Schematic representation of the albiglutide ( EMA ) Mode of action Traditionally, a decrease in the glucose blood level of affected patients is triggered using insulin injections. One alternative mechanism consists at indirectly stimulating insulin release us...