WebChem Viewer: a tool for the easy dissemination of chemical and structural data sets

BMC Bioinformatics

Jacob D Durrant¹  Rommie E Amaro¹ 

[1] Department of Chemistry & Biochemistry and the National Biomedical Computation Resource, University of California, San Diego, La Jolla, CA 92093, USA

关键词: HTML;    Molecular structures;    Collaborative tools;    Data sharing;    Bioinformatics;   

Others  :  818536
DOI  :  10.1186/1471-2105-15-159

 received in 2014-01-18, accepted in 2014-05-14,  发布年份 2014

【 摘 要 】

Background

Sharing sets of chemical data (e.g., chemical properties, docking scores, etc.) among collaborators with diverse skill sets is a common task in computer-aided drug design and medicinal chemistry. The ability to associate this data with images of the relevant molecular structures greatly facilitates scientific communication. There is a need for a simple, free, open-source program that can automatically export aggregated reports of entire chemical data sets to files viewable on any computer, regardless of the operating system and without requiring the installation of additional software.

Results

We here present a program called WebChem Viewer that automatically generates these types of highly portable reports. Furthermore, in designing WebChem Viewer we have also created a useful online web application for remotely generating molecular structures from SMILES strings. We encourage the direct use of this online application as well as its incorporation into other software packages.

Conclusions

With these features, WebChem Viewer enables interdisciplinary collaborations that require the sharing and visualization of small molecule structures and associated sets of heterogeneous chemical data. The program is released under the FreeBSD license and can be downloaded from http://nbcr.ucsd.edu/WebChemViewer webcite. The associated web application (called “Smiley2png 1.0”) can be accessed through freely available web services provided by the National Biomedical Computation Resource at http://nbcr.ucsd.edu webcite.

【 授权许可】

   
2014 Durrant and Amaro; licensee BioMed Central Ltd.

【 图 表 】

Figure 1.

Figure 2.

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