Development of improved models for phosphodiesterase-4 inhibitors with a multi-conformational structure-based QSAR method.

ABSTRACT: Phosphodiesterase-4 (PDE-4) is an important drug target for several diseases, including COPD (chronic obstructive pulmonary disorder) and neurodegenerative diseases. In this paper, we describe the development of improved QSAR (quantitative structure-activity relationship) models using a novel multi-conformational structure-based pharmacophore key (MC-SBPPK) method. Similar to our previous work, this method calculates molecular descriptors based on the matching of a molecule's pharmacophore features with those of the target binding pocket. Therefore, these descriptors are PDE4-specific, and most relevant to the problem under study. Furthermore, this work expands our previous SBPPK QSAR method by explicitly including multiple conformations of the PDE-4 inhibitors in the regression analysis,

SUBMITTER: Adekoya A 

PROVIDER: S-EPMC2802764 | biostudies-literature | 2009 Dec

REPOSITORIES: biostudies-literature