Recently two groups have reported the results of screening campaigns, GlaxoSmithKline (GSK) published ( doi:10.1038/nature09107 ) the results of screening nearly 2 million compounds from their chemical library for inhibitors of P. falciparum, of which 13,533 were confirmed to inhibit parasite growth by at least 80% at 2 uM. The chemical structures and associated data were made public to encourage additional drug lead identification efforts and further research into this disease. In a second paper ( doi:10.1038/nature09099 ) a library containing 309,474 unique compounds, “designed at the scaffold level to provide diverse, comprehensive coverage of bioactive space”, was screened against Plasmodium falciparum strain 3D7 at a fixed concentration of 7 uM and afforded 1536 hits.

I thought I'd contribute to this generous effort by calculating a number of descriptors and properties for the molecules and then cluster the molecules in a variety of ways to help analysis and provide the data for download. You can read about it here.