Saturday, December 8, 2012

RCSB PDB's NAR paper

The manuscript describing recent developments at the RCSB PDB has been released as part of the latest Nucleic Acid Research database issue.

View the manuscript at NAR



The Author Profile provides a graphical timeline on when a particular structure was released in the PDB.



Some of the highlights of this year are improvements in the following areas:
Our continuous efforts to provide a structural view of biology are also reflected by an increase in our user base.  The RCSB PDB web site currently hosts ∼240 000 unique visitors per month (based on the number of unique IP addresses), an increase from the 180 000 visitors last reported in 2011. 

Thursday, December 6, 2012

Ten Simple Rules For The Open Development of Scientific Software

Jim Procter and I drafted a new manuscript for PLOS Computational Biology describing ten simple rules for the open development of scientific software. Our motivation for writing this was to make the development of open scientific software more rewarding and the experience of using software more positive.  The ten rules are intended to serve as a guide for any computational scientist:


Ten Simple Rules For the Open Development of Scientific Software (article)

Tuesday, December 4, 2012

RCSB PDB is hiring

The RCSB PDB is one of the leading biological databases with more than 240,000 unique visitors per month. We have an open position in our team for a Lead Web Architect. The position is located in beautiful San Diego at UCSD .

A detailed job description and online application form can be found at:
http://jobs.ucsd.edu/bulletin/job.aspx?cat=information&sortby=post&jobnum_in=64091

Qualifications:

* MS Degree in Computer Science or comparable combination of education and experience with considerable focus in JavaEE software development.

* Established demonstrated work experience in the role of an architect and developer on medium to large size database-driven web applications using Java EE technology and standards.

* Advanced experience developing the presentation layer of a dynamic, database-driven web application using HTML, CSS, JavaScript, JavaScript Toolkits, Ajax, JSP, XML, Java. Experience resolving browser and cross-platform compatibility issues. Advanced experience with Struts2, Tiles, jQuery.

* Advanced experience with database design, Structured Query Language and RDBMS's such as MySQL. Expertise in web application server administration and configuration such as Tomcat.

* Established expertise in software life cycle methodologies. Experience with build tools such as Maven and Ant, and continuous integration systems such as Cruise Control. Experience with project tracking tools such as Jira.

Friday, November 30, 2012

BioJava 3.0.5 released


BioJava 3.0.5 has been released and is available from http://www.biojava.org/wiki/BioJava:Download as well as from the BioJava maven repository at http://www.biojava.org/download/maven/ .

New Features:

- New parser for CATH classification

- New parser for Stockholm file format

- Significantly improved representation of biological assemblies of protein structures. Now can re-create biological assembly from asymmetric unit

- Several bug fixes

Thanks to Daniel Asarnow for contributing the CATH parser and Amr Al Hossary and Marco Vaz for their contributions to the Stockholm parser.

Thursday, November 29, 2012

The PLOS Computational Biology Software Section

PLOS Computational Biology has been accepting and publishing so call Software Articles for about a year now. The articles that have been released under this category span a wide range of different topics in computational biology.  In today's editorial, Hilmar Lapp and I are providing a brief overview of what has been published  so far and describe some of the ideas behind the Software section.

http://www.ploscompbiol.org/article/info%3Adoi%2F10.1371%2Fjournal.pcbi.1002799

Sunday, October 28, 2012

RCSB PDB web site update Fall 2012

New Features at the RCSB PDB web site

 This week the  RCSB PDB released the latest major web site update. Here a quick description of some of the new features.

Protein Feature View

One of the main new features is the new Protein Feature View. It allows to compare the full length protein sequence, as defined by UniProt with the regions that have been determined in 3D and are available together with their coordinates from the Protein Data Bank.  Besides the visualization of the PDB and UniProt relationships, the  new view also adds additional annotations for a more comprehensive understanding of the protein. External data such as Pfam domains or regions for which Homology Models are available from the ProteinModelPortal are indicated. There are also some annotations that are being calculated on the fly: Protein disorder regions, as predicted by Peter Troshin's BioJava implementation of RONN are available as a histogram-style track. Finally, regions with increased hydrophobicity can be spotted by looking at the Hydropathy track.



The Protein Feature View is built using SVG graphics and extensively uses the jQuery-SVG library. Using SVG graphics for a prominently  feature on the site (it is on every protein-explorer page) has become possible since the majority of all modern browsers support these types of graphics nowadays. However, there is still a number of users who are stuck with old browser versions.  According to our web site traffic logs, this number is rapidly declining and we estimate that currently less than 15% of our users can't use the new view. These users won't see error messages on the protein-explorer page, thought.  The graphics will simply not be visible and provide a graceful fallback to the way the page used to look before the graphics were introduced.

 

Better Pfam integration


Another new feature of this release is a better integration with Pfam. Pfam family names are now searchable and one can quickly lookup all protein structures related to these families. Since Pfam is used in structural genomics projects to prioritize targets for crystallization, a possible use case is to look up domains of unknown function (DUFs) and whether 3D coordinates have already been determined for them. As already mentioned above, Pfam domains can be viewed as part of the new Protein Feature View. Weekly up-to-date Pfam-PDB mappings are being calculated by submitting newly released PDB entries to the HMMER3 web site. The details of this process are being described in more detail at the Pfam blog site.

Searching and Reporting



Other improvements of this RCSB PDB web site update include search and reporting improvements. RCSB searches have been improved for better supporting poly-proteins and their sub-components (see screenshot above). There is also better support for searching drug names (and more information about drugs on the Ligand Summary page (e.g. Lipitor), coming from DrugBank . Once a search has been performed, there are now four different types of reports available for investigating the results. Besides the "traditional" search results there is now a "condensed" view, which provides a compact summary of results. The "gallery" provides images for the proteins that have been found in the search. A "timeline" gives a historic overview when proteins were released in the PDB



A full description of all the new features is (as always) available on the What's New Page.

Friday, August 10, 2012

BioJava 2012 paper published

Today the latest BioJava paper was published, describing the BioJava version 3 series .

Thanks to all developers for their contributions, it would not have been possible without them!

Abstract:

http://bioinformatics.oxfordjournals.org/cgi/content/abstract/bts494?ijkey=BzJOy9GgM2XNw07&keytype=ref

PDF:

http://bioinformatics.oxfordjournals.org/cgi/reprint/bts494?ijkey=BzJOy9GgM2XNw07&keytype=ref

Citation:

BioJava: an open-source framework for bioinformatics in 2012

Andreas Prlic; Andrew Yates; Spencer E. Bliven; Peter W. Rose; Julius
Jacobsen; Peter V. Troshin; Mark Chapman; Jianjiong Gao; Chuan Hock
Koh; Sylvain Foisy; Richard Holland; Gediminas Rimsa; Michael L.
Heuer; H. Brandstatter-Muller; Philip E. Bourne; Scooter Willis

Bioinformatics 2012; doi: 10.1093/bioinformatics/bts494