Pharmacophore-based virtual screening versus docking-based virtual screening: a benchmark comparison against eight targets.

ABSTRACT:

Aim

This study was conducted to compare the efficiencies of two virtual screening approaches, pharmacophore-based virtual screening (PBVS) and docking-based virtual screening (DBVS) methods.

Methods

All virtual screens were performed on two data sets of small molecules with both actives and decoys against eight structurally diverse protein targets, namely angiotensin converting enzyme (ACE), acetylcholinesterase (AChE), androgen receptor (AR), D-alanyl-D-alanine carboxypeptidase (DacA), dihydrofolate reductase (DHFR), estrogen receptors alpha (ERalpha), HIV-1 protease (HIV-pr), and thymidine kinase (TK). Each pharmacophore model was constructed based on several X-ray structures of protein-ligand complexes. Virtual screens were performed using four screening standards, the pr

SUBMITTER: Chen Z 

PROVIDER: S-EPMC4007494 | biostudies-literature | 2009 Dec

REPOSITORIES: biostudies-literature