On Wed, Nov 3, 2010 at 11:56 AM, Geoffrey Hutchison <[email protected]> wrote: >> One recent paper using a pretty simple methodology is >> http://www.jcheminf.com/content/1/1/8 > > > Right. This is an excellent platform, but I'm also curious about other > approaches. > > My problem is that I can generate thousands of lead compounds for polymer > solar cells. But I want to have some level of screening against truly > challenging targets.
I think one of the key features of an effective SA score is some form of retrosynthetic analysis. While a fragment based approach such as described in the Ertl paper is easy to implement, a complex end product could still be relatively easy t synthesize if appropriate starting materials are available. A fragment based approach would likely encompass all possible precursors at any given step of a reaction (assuming some form of exhaustive fragmentation) knowledge of possible reaction routes to the desired product would lead to a more effective score. This is not to say that a purely fragment based approach isn't good - Ertls results are decent (though limited). It just seems that purely looking at structural complexity could be limiting. But I'm not active in this area so I may be totally off base :) -- Rajarshi Guha NIH Chemical Genomics Center ------------------------------------------------------------------------------ Achieve Improved Network Security with IP and DNS Reputation. Defend against bad network traffic, including botnets, malware, phishing sites, and compromised hosts - saving your company time, money, and embarrassment. Learn More! http://p.sf.net/sfu/hpdev2dev-nov _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
