‘tieredScreen’ - Layered Virtual Screening Tool for the Identification of Novel Estrogen Receptor Alpha Modulators

2010 ◽  
Vol 29 (5) ◽  
pp. 421-430 ◽  
Author(s):  
Yidong Yang ◽  
Giorgio Carta ◽  
Martin B. Peters ◽  
Trevor Price ◽  
Niamh O'Boyle ◽  
...  
Keyword(s):  
Estrogen Receptor ◽  
Virtual Screening ◽  
Estrogen Receptor Alpha ◽  
Screening Tool ◽  
Receptor Alpha

The implication of assessing a polymorphism in estrogen receptor alpha gene in the risk assessment of osteoporosis using a screening tool for osteoporosis in Asians

2003 ◽  
Vol 14 (10) ◽  
pp. 863-867 ◽  
Author(s):  
Boonsong Ongphiphadhanakul ◽  
Suwannee Chanprasertyothin ◽  
Penpan Payattikul ◽  
Sunee Saetung ◽  
Rajata Rajatanavin
Keyword(s):  
Risk Assessment ◽  
Estrogen Receptor ◽  
Estrogen Receptor Alpha ◽  
Screening Tool ◽  
Receptor Alpha ◽  
Estrogen Receptor Alpha Gene ◽  
Alpha Gene

scholarly journals Retrospective Validation of a Structure-Based Virtual Screening Protocol to Identify Ligands for Estrogen Receptor Alpha and Its Application to Identify the Alpha-Mangostin Binding Pose

2014 ◽  
Vol 14 (2) ◽  
pp. 103-108
Author(s):  
Agustina Setiawati ◽  
Florentinus Dika Octa Riswanto ◽  
Sri Hartati Yuliani ◽  
Enade Perdana Istyastono
Keyword(s):  
Estrogen Receptor ◽  
Virtual Screening ◽  
Area Under Curve ◽  
Estrogen Receptor Alpha ◽  
Binding Pocket ◽  
Receiver Operator Characteristic ◽  
Garcinia Mangostana ◽  
Receptor Alpha ◽  
Screening Protocol ◽  
Auc Value

The publicly available enhanced data of ligands and decoys for estrogen receptor alpha (ERα) which were recently published has made the retrospective validation of a structure-based virtual screening (SBVS) protocol to identify ligands for ERα possible. In this article, we present the retrospective validation of an SBVS protocol using PLANTS molecular docking software version 1.2 (PLANTS1.2) as the backbone software. The protocol shows better enrichment factor at 1% false positives (EF1%) value and the Area Under Curve (AUC) value of the Receiver Operator Characteristic (ROC) compared to the original published protocol. Moreover, in all 1000 iterative attempts the protocol could reproduce the co-crystal pose of 4-hydroxitamoxifen in ERα binding pocket. It shows that the protocol is not only able to identify potent ligands for ERα but also able to be employed in examining binding pose of known ligand. Thence, the protocol was successfully employed to examine the binding poses of α-mangostin, an ERα ligand found in the Garcinia mangostana, L. pericarp.

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