For handling large data like in pubchem HTS datasets you could have probably removed some inactives which may be unneccesary .Rather than handing such large quantity of inactives isn't its better to remove unneccessary compounds using some clustering methods. We can cluster inactives sets with the actives and collect those clusters which has the actives and then perform Local hit rate analysis (LHR) which is one of the most useful methods if screening HTS data and quite effective more can be found here http://pubs.acs.org/doi/abs/10.1021/ci900113d
Handling large data
16 August 2012
Dear Dr Scaria,
For handling large data like in pubchem HTS datasets you could have probably removed some inactives which may be unneccesary .Rather than handing such large quantity of inactives isn't its better to remove unneccessary compounds using some clustering methods. We can cluster inactives sets with the actives and collect those clusters which has the actives and then perform Local hit rate analysis (LHR) which is one of the most useful methods if screening HTS data and quite effective more can be found here http://pubs.acs.org/doi/abs/10.1021/ci900113d
Thanks
Abhik
Competing interests
None declared