Autocorrelation descriptor improvements for QSAR: 2DA_Sign and 3DA_Sign.

ABSTRACT: Quantitative structure-activity relationship (QSAR) is a branch of computer aided drug discovery that relates chemical structures to biological activity. Two well established and related QSAR descriptors are two- and three-dimensional autocorrelation (2DA and 3DA). These descriptors encode the relative position of atoms or atom properties by calculating the separation between atom pairs in terms of number of bonds (2DA) or Euclidean distance (3DA). The sums of all values computed for a given small molecule are collected in a histogram. Atom properties can be added with a coefficient that is the product of atom properties for each pair. This procedure can lead to information loss when signed atom properties are considered such as partial charge. For example, the product of two positive char

SUBMITTER: Sliwoski G 

PROVIDER: S-EPMC4803518 | biostudies-literature | 2016 Mar

REPOSITORIES: biostudies-literature