Explore
Home 
Literature 
Links 
Posts 
Molecules 
Blogs 
Zeitgeist 
Markup Help 
News 

Most recent posts

The More the Merrier: Combine Drugs Together256th ACS National Meeting Boston, August 19-23, 2018 CINF DivisionDear Colleagues, we are organizing a symposium at the Fall ACS meeting in Boston focusing on computational, experimental and hybrid approaches to...
Move Away from the Lamp Post & Find Druggable Targets256th ACS National MeetingBoston August 13-23, 2018CINF DivisionDear colleagues, we are organizing a symposium focusing on methodologies and case studies that have explored under- or unstudied targets,...
The Chemical Structure Association (CSA) TrustGrant Program is now accepting applications, from young researchers with an interest in systems and methods used to store, process and retrieve information about chemical structures, reactions and compounds. You...

Most popular posts

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...