Analogue-based approaches in anti-cancer compound modelling: the relevance of QSAR models.

ABSTRACT:

Background

QSAR is among the most extensively used computational methodology for analogue-based design. The application of various descriptor classes like quantum chemical, molecular mechanics, conceptual density functional theory (DFT)- and docking-based descriptors for predicting anti-cancer activity is well known. Although in vitro assay for anti-cancer activity is available against many different cell lines, most of the computational studies are carried out targeting insufficient number of cell lines. Hence, statistically robust and extensive QSAR studies against 29 different cancer cell lines and its comparative account, has been carried out.

Results

The predictive models were built for 266 compounds with experimental data against 29 different cancer cell lines, employi

SUBMITTER: Bohari MH 

PROVIDER: S-EPMC3279142 | biostudies-literature | 2011 Jul

REPOSITORIES: biostudies-literature