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Playing with REST Descriptor Services
As part of my work at IU I have been implementing a number of cheminformatics web services. Initially these were SOAP, but I realized that REST interfaces make life much easier. (also see here) As a...
View ArticleUpdate to the REST Descriptor Services
The current version of the REST interface to the CDK descriptors allowed one to access descriptor values for a SMILES string by simply appending it to an URL, resulting in something like...
View ArticleImproved CDK Depiction Service
The folks at the EBI have been doing some great work on the CDK. A major effort is underway to revamp JChemPaint and part of this involves improving the rendering of 2D depictions. While not complete I...
View ArticleDeploying Predictive Models
Over the past few days I’ve been developing some predictive models in R, for the solubility data being generated as part of the ONS Solubility Challenge. As I develop the models I put up a brief...
View ArticleONS Solubility Predictions
Using the model deployment and prediction service, I put up the two linear regression models I had built so far (described in more detail here) While REST is nice, a simple web page that allows you to...
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SALI Viewer Now on GitHub
Last year, John Van Drie and I published two papers (here and here) on the Structure Activity Landscape Index, (SALI) which is a way to view SAR data as a network of compounds. Along with the paper ,I...
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Annotating Bioassays
I’ve been working for some time with the PubChem Bioassay collection – a set of 1293 assays that cover a range of techniques (enzymatic, phenotypic etc.), targets and sizes (from 20 molecules to...
View ArticleGetting the GO into a Graph Data Structure
Today while working on a project I needed to get access to the Gene Ontology hierarchy. While there a number of GO browsers such as Amigo, I needed access to the raw data to generate a graph that I...
View ArticlePapers About Systems You Can’t Use or Buy
Browsing the latest articles in JCIM, I came across one by Sander et al that discussed the design of a drug discovery informatics system employed at Actelion. The main claim to fame of the work appears...
View ArticleBlog Moved to http://blog.rguha.net
Over the last few days I’ve started moving my web material to a new host. As a result I’ve decided to consolidate my blog there as well. So, I won’t be posting here anymore. The new blog is located at...
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