[Zinc-fans] Dataset for retrospective study -reg

[Abdul Hameed, MohamedDiwanMo]

Dear Zinc users,

I am in need of a dataset which can be used in retrospective studies like comparison of virtual screening performance between different methods. Most of the papers use commercially available MDDR database or the world drug index. The reason being that known drugs can be assumed as non inhibitor of the target being studied. Is there any freely available dataset or any free for academic dataset which can be used. I tried using FDA dataset in ZINC which has around 2000 compounds. But there is big difference when comparing performance using database of 2000 and 50,000 molecuels.

One more question, can anyone tell me how these database are made? Is the contents of MDDR or WDI are proprietary data? Can we make such dataset on our own and make it available in Zinc.

Your suggestion will be helpful.

Thanks,
Mohamed Diwan
Graduate student
College of Pharmacy
University of Kentucky