Chen_2009_Acta.Pharmacol.Sin_30_1694

Reference

Title : Pharmacophore-based virtual screening versus docking-based virtual screening: a benchmark comparison against eight targets - Chen_2009_Acta.Pharmacol.Sin_30_1694
Author(s) : Chen Z , Li HL , Zhang QJ , Bao XG , Yu KQ , Luo XM , Zhu WL , Jiang HL
Ref : Acta Pharmacol Sin , 30 :1694 , 2009
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 program Catalyst for PBVS and three docking programs (DOCK, GOLD and Glide) for DBVS. RESULTS: Of the sixteen sets of virtual screens (one target versus two testing databases), the enrichment factors of fourteen cases using the PBVS method were higher than those using DBVS methods. The average hit rates over the eight targets at 2% and 5% of the highest ranks of the entire databases for PBVS are much higher than those for DBVS. CONCLUSION: The PBVS method outperformed DBVS methods in retrieving actives from the databases in our tested targets, and is a powerful method in drug discovery.

PubMedSearch : Chen_2009_Acta.Pharmacol.Sin_30_1694
PubMedID: 19935678

Related information

Citations formats

Chen Z, Li HL, Zhang QJ, Bao XG, Yu KQ, Luo XM, Zhu WL, Jiang HL (2009)
Pharmacophore-based virtual screening versus docking-based virtual screening: a benchmark comparison against eight targets
Acta Pharmacol Sin 30 :1694

Chen Z, Li HL, Zhang QJ, Bao XG, Yu KQ, Luo XM, Zhu WL, Jiang HL (2009)
Acta Pharmacol Sin 30 :1694