Local kernel canonical correlation analysis with application to virtual drug screening

Daniel Samarov, Yufeng Liu, Christopher Grulke, Alexander Tropsha, J. S. Marron
Drug discovery is the process of identifying compounds which have potentially meaningful biological activity. A major challenge that arises is that the number of compounds to search over can be quite large, sometimes numbering in the millions, making experimental testing intractable. For this reason computational methods are employed to filter out those compounds which do not exhibit strong biological activity. This filtering step, also called virtual screening reduces the search space,
more » ... arch space, allowing for the remaining compounds to be experimentally tested.
doi:10.17615/v055-3y21 fatcat:u4tztg53tja7bpjbmri7qr7esq