Sometime back I was playing around with dynamic HTML and cam across a tutorial that described how to implement the dynamic suggestion feature that is commonly found on many websites (such as Google and Amazon). This set me wondering how I could use this mechanism to dynamically depict a SMILES string as I type it.
I came across an interesting site called the World Names Profiler, which given a surname colors a map of the world based on frequency of occurence of the name in different countries. They have a dataset of 300 million names across 26 countries. While it’s a nice visualization, it was very interesting for me to […]
In a previous post, I dicussed virtual screening benchmarks and some new public datasets for this purpose. I recently improved the performance of the CDK hashed fingerprints and the next question that arose is whether the CDK fingerprints are any good. With these new datasets, I decided to quantitatively measure how the CDK fingerprints compare […]
Since I do a lot of cheminformatics work in R, I’ve created various functions and packages that make life easier for me as do my modeling and analysis. Most of them are for private consumption. However, I’ve released a few of them to CRAN since they seem to be generally useful. One of them is […]
Virtual screening (VS) is a common task in the drug discovery process and is a computational method to identify promising compounds from a collection of hundreds to millions of possible compounds. What “promising” exactly means, depends on the context – it might be compounds that will likely exhibit certain pharmacological effects. Or compounds that are […]