The past few weeks have been very busy in the world of LASSO, which I recently blogged about here. We have been working hard with the folks at ChemSpider to add our LASSO descriptor to there database and, just today, we see a cover story in Bio-IT World discussing the use of scaffold hopping tools, including LASSO, in drug discovery (which I just noticed was also mentioned on the ChemSpider Blog).
LASSO on ChemSpider
The project to add LASSO to ChemSpider has been discussed in some detail on the ChemSpider Blog (original post here). In addition to the LASSO descriptor, now available for virtually all 18+ million structure, we also have the virtual screening result for all ligands against 40 target families (from the DUD database of useful decoys). The preliminary results of this very large cross screening work is now available at ChemSpider. Over the next few weeks, we will be working to get the interface cleaned up and add some more searching capabilities.
We are now in the process of looking to see what LASSO can and can not do on such a large set of structures, both its limits and its successes. In the spirit of crowdsourcing, we encourage you to check it out and would love to get any and all feedback.