Fragment Pages updated
I’ve just updated the section on fragment libraries, I’ve added a couple of new vendors and updated the existing vendors, there are now over 160,000 fragments available from commercial suppliers. I’ve recalculated the identity and similarity matrix. I’ve also updated the physicochemical property profiles and added npmi (Normalized ratio of principle moments of inertia) as described by Sauer WH, Schwarz MK (2003) Molecular shape diversity of combinatorial libraries: A prerequisite for broad bioactivity. J Chem Inf Comput Sci 43:987–10030. DOI As the image below shows this gives a view of the shape of the molecules as to whether they are rod, disk or sphere like, it is included with all the other calculated properties.
I notice that a couple of the vendor with very large fragment collections now sell relatively small subsets, underlining the fact that a library of 2000 fragments is usually sufficient as a screening set. Access to the larger fragment space is only really needed when you come to explore the hits.