The idea of drug-likeness is pervasive in pharmaceutical research. Although it has its place, the concept can also be twisted to provide cover in the absence of other data. After all, what in the world does ‘drug-like’ actually mean? One place to look for meaning in the term ‘drug-like’ is with, well, drugs! Pharmaceutical sales figures, when combined with structural information, can provide valuable insights into drug-likeness.

Integrating the system clipboard with Web applications is no easy feat. For good reason, most browsers make it nearly impossible for client-side JavaScript to arbitrarily read and write the system clipboard. But as with all things relating to browsers, behavior does vary.

Ein Fehler ist aufgetreten. JavaScript kann nicht ausgeführt werden. This demo shows one way to deploy an interactive applet like Jmol on clients lacking the Java plugin. The technique is based on Websockets, a bi-directional communication protocol that runs over TCP. Currently, Websockets are supported natively on the most recent versions of most standards-compliant browsers.

Ein Fehler ist aufgetreten. JavaScript kann nicht ausgeführt werden. $20,000 now buys you a 7 lb, 45 MHz, network-connected NMR spectrometer capable of running as little as 20 µL of sample volume. To look at the PicoSpin and conclude it’s not as good as your 500 MHz spectrometer at work would be missing the point. This is an early-phase marketplace disruption in action.

Most chemists have used one or more 3D molecular visualization tools in their careers. They can be valuable assets in understanding structure-function relationships in a range of contexts. The first 3-D molecular visualization system (the “Kluge”) was built in the mid 1960’s by Cyrus Levinthal using a combination of oscilloscope graphics and a dome-like controller.

The Web has vast, untapped potential as a medium for creating and distributing chemical information. One factor that continues to keep chemistry and the Web at arm’s length is lack of cheminformatics tools designed specifically for use in Web applications. Tools that embrace the Web’s technical capabilities and limitations. Tools designed for ease of use in a Web context. Tools that anticipate the Web’s future directions.

The previous article in this series showed how to use the popular version control system Git with OPSIN. For the unfamiliar, OPSIN is the open source IUPAC nomenclature parser. First reviewed here in 2006, OPSIN has continued to evolve and now parses a remarkable range of nomenclature including fused hetereocycles.

A previous post discussed OPSIN, the open source IUPAC nomenclature parser, and some of its recent improvements. OPSIN is an open source project, meaning when the software fails to solve a particular problem, changes can be made on the spot and distributed to the community.

Way back in 2006, I took a look at OPSIN, an open source IUPAC nomenclature parser. Some good things have been happening with OPSIN, and I thought it was worth taking another look at this software. This article, the first in a series, will show how you can start using OPSIN right now through a convenient Web interface. The OPSIN Web Interface The OPSIN Web interface lets you easily test the scope and limitations of nomenclature parsing.

As some of you have guessed already, the graph from yesterday depicted benchmark data on the Chrome browser’s JavaScript engine performance.