The first law of computing (garbage in, garbage out) applies equally well to screening fragments. Selection of compounds for fragment screening is a theme that I will explore in some depth in future posts. For now, I'll just let folk know that we have already compiled some literature on the topic and that our article on this topic is now available 'online first' at the Journal of Computer Aided Molecular Design. Three of my friends and I put this together as a contribution for the special issue of this journal on FBDD so you can expect to see more articles on the subject appearing soon.
There's going to be some fragment action at the ACS. Mel will be there so look out for her.
Blomberg et al, Design of compound libraries for fragment screening, J. Comput.-Aid. Mol. Des., in press (online first) DOI