Combining fingerprints and other descriptors in virtual HTS
Choosing the right combination of the available descriptors is a tedious work when a virtual screening experiment is set up. Additionally, some descriptors may allow several parameters that increase the degrees of freedom dramatically. Finally, when comparing descriptor values one can choose from numerous dissimilarity metrics. To cope with this freedom of choice an automated optimization tool has been implemented.
This tool, which can be considered as an alternative to dimension reduction applied in QSAR, has proved to be successful in helping chemists to choose suitable descriptors, metrics and parameter values for virtual screening. It will be demonstrated that optimization can increase the hit ratio of the virtual screening procedure by 1 to 3 orders of magnitude.
227th ACS National Meeting · March 28 - April 1, 2004 · Anaheim, California