We are pleased to announce that the latest myChEMBL release (based on ChEMBL_18), is available to download. For users not familiar with myChEMBL, the aim of the project is to create an open platform, which combines public domain bioactivity data with open source web, database and cheminformatics technologies. More details about the project can be found in this paper and more details about a recent award it helped pick up can be found here.
Like the previous release, once you have installed the myChEMBL virtual machine, you will have access to an Ubuntu linux machine which comes preloaded with the ChEMBL data in a RDKit enabled PostgreSQL database and the original myChEMBL web application. We have added a lot of new features and enhancements to the new myChEMBL release, which include:
- A local copy the ChEMBL Web Services, which uses the local PostgreSQL database as a backend.
- A suite of interactive tutorials, created using IPython Notebooks. Topics covered include introductory material using the local RDKit and accessing the ChEMBL Web Services via its new python client. More complex topics include building predictive target models and multi-dimensional scaling (MDS) analysis of small molecule bioactivity data.
- The ability run SQL queries against the ChEMBL database using the web-based SQL browser phpPgAdmin.
- Details on how to integrate the local myChEMBL PostgreSQL with KNIME.
- The file download size has reduced by more than half (down from 17GB to just over 8GB).
- The networking between the host machine and the myChEMBL VM is much easier to configure.
To help users navigate around the platform, we have created the myChEMBL LaunchPad page, which provides quick links to each of the resources listed above as well as the original myChEMBL web application.
Most of the code for the system can be be found on github; you should also expect a blog post on how to install a local myChEMBL instance using Vagrant in the next week or so.
We hope you find the myChEMBL system useful. Please get in touch, if you would like to report any problems or suggest any enhancements.
The myChEMBL Team