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Recently Barbara Zdrazil and I published an article that explored the idea of tracking the attention being paid to a scaffold in the medicinal chemistry literature (as represented by ChEMBL). The gist of the idea is that scaffolds that are more frequently enumerated...
Recently I came across a fantastic article that explored how far ahead Google Maps is compared to Apple Maps, focusing in particular on Areas of Interest (AOI), and how this is achieved with Googles competencies in massive data and massive computation, resulting...
On behalf of Prof. Debarchana GhoshLooking for someone with expertise in developing and maintaining PowerApp applications that include queries to the Google Maps API. I have an app currently in production for which I need some help with modification and maintenance....

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A few days back, Derek Lowe posted a comment from a reader who suggested a way to approach the current employment challenges in the pharmaceutical industry would be the formation of a Federation of Independent Scientists. Such a federation would be open to...
There’s been some discussion about a paper by O’Hagan et al that have proposed a Rule of 0.5 that states that 90% of approved drugs exhibit a Tanimoto similarity > 0.5 to one or more human metabolites. Their analysis is based on metabolites listed...
A few of my recent projects have involved the use of MongoDB, primarily for the ease afforded by a schemaless environment. Sometime back I had investigated the use of MongoDB to store chemical structure data, though those efforts did not actually query structures...

Latest posts linking here

TL;DR: In his excellent blog post, Matt Swain described the implementation of compound similarity searches in MongoDB. Unfortunately, Matt's approach had suboptimal (polynomial) time complexity with respect to decreasing similarity thresholds, which renders...
A recent paper from Douglas Kell et al DOI has provoked much discussion, especially since it was highlighted on In the Pipeline. The authors suggest that similarity to a human metabolite may be a useful as an indication of how “drug like” a molecule...
A recent paper from Douglas Kell et al DOI has provoked much discussion, especially since it was highlighted on In the Pipeline. The authors suggest that similarity to a human metabolite may be a useful as an indication of how “drug like” a molecule...