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Cambridge MedChem Consulting

Using 3Dmol.js

The Drug Discovery Resources pages are intended to act as a resource for scientists undertaking drug discovery, they were initially based on a course I give but have been expanded to give much more detail and to cover subjects not covered in the course. The other advantage of an online resource is that I can include features not possible in static pages.

I had started to include interactive structures a while ago but the problems with java applets and plugins meant I had to abandon that effort. The recent advances in javascript viewers has opened up new possibilities and I've started to reinvestigate more interactive viewers. The initial work uses the fantastic molecule viewer 3Dmol.js developed by David Koes.

3Dmol.js is a modern, object-oriented JavaScript library that uses the latest web technologies to provide interactive, hardware-accelerated three-dimensional representations of molecular data without the need to install browser plugins or Java. 3Dmol.js provides a full featured API for developers as well as a straightforward declarative interface that lets users easily share and embed molecular data in websites.

You can read more about it here DOI.

The first page to include an interactive structure is Aldehyde Oxidase, the PDB structure 4UHW is interesting because it shows the binding of both a substrate and an inhibitor binding at a site remote from the active site.

I hope you find this useful and please feel free to contact me with comments and/or suggestions.