Screening of selective histone deacetylase inhibitors by proteochemometric modeling.

ABSTRACT:

Background

Histone deacetylase (HDAC) is a novel target for the treatment of cancer and it can be classified into three classes, i.e., classes I, II, and IV. The inhibitors selectively targeting individual HDAC have been proved to be the better candidate antitumor drugs. To screen selective HDAC inhibitors, several proteochemometric (PCM) models based on different combinations of three kinds of protein descriptors, two kinds of ligand descriptors and multiplication cross-terms were constructed in our study.

Results

The results show that structure similarity descriptors are better than sequence similarity descriptors and geometry descriptors in the leftacterization of HDACs. Furthermore, the predictive ability was not improved by introducing the cross-terms in our models. Fin

SUBMITTER: Wu D 

PROVIDER: S-EPMC3542186 | biostudies-literature | 2012 Aug

REPOSITORIES: biostudies-literature