myChEMBL: a virtual machine implementation of open data and cheminformatics tools

Rodrigo Ochoa; Mark Davies; George Papadatos; Francis Atkinson; John P Overington

doi:10.1093/bioinformatics/btt666

myChEMBL: a virtual machine implementation of open data and cheminformatics tools

Bioinformatics. 2014 Jan 15;30(2):298-300. doi: 10.1093/bioinformatics/btt666. Epub 2013 Nov 20.

Authors

Rodrigo Ochoa¹, Mark Davies, George Papadatos, Francis Atkinson, John P Overington

Affiliation

¹ European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton CB10 1SD, UK.

Abstract

myChEMBL is a completely open platform, which combines public domain bioactivity data with open source database and cheminformatics technologies. myChEMBL consists of a Linux (Ubuntu) Virtual Machine featuring a PostgreSQL schema with the latest version of the ChEMBL database, as well as the latest RDKit cheminformatics libraries. In addition, a self-contained web interface is available, which can be modified and improved according to user specifications.

Availability and implementation: The VM is available at: ftp://ftp.ebi.ac.uk/pub/databases/chembl/VM/myChEMBL/current. The web interface and web services code is available at: https://github.com/rochoa85/myChEMBL.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Computational Biology / methods*
Databases, Chemical*
Drug Discovery / methods*
Internet
Small Molecule Libraries
Software*
Structure-Activity Relationship

Substances

Small Molecule Libraries

Grants and funding

WT086151/Z/08/Z/Wellcome Trust/United Kingdom