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Inverse Screening @tome server:
EDMON v3 (Endocrine Disruptor MONitoring)

A computational tool to study interactions between nuclear hormone receptors and endocrine-disrupting chemicals

Endocrine-disrupting chemicals (EDCs) are exogenous substances that interfere with the function of hormonal systems and produce a range of developmental, reproductive, neurological, immune or metabolic diseases in humans and wildlife. Many EDCs such as phthalates or bisphenol A (BPA) plasticizers, organotins, pesticides, dioxins, polychlorinated biphenyls, flame retardants or alkylphenols are man-made chemicals produced by industry and released into the environment. Some naturally occurring EDCs such as the so-called phytoestrogens genistein, daidzein or the mycoestrogen zearalenone, can also be found in plants or fungi.
The molecular mechanisms of EDCs involve different pathways including interactions with nuclear hormone receptors (NHRs) which are primary targets of a large variety of envirommental contaminants (1).

EdMon is integrated into the server @TOME2 (2) that uses the crystal structures available in the Protein Data Bank (PDB) to model any NHR/EDC complexes and to estimate their binding affinities.

This page shows examples of a previous studies and explain the principle of calculation.

Run new inverse screening on NHRs:

Warning: Access to @TOME2 server is restricted to academic use only !

This tool tries to dock your disruptor (mol2 file) into models or structures of nuclear receptors taking into consideration the orientation of the crystallographic ligands (anchors) and their profile of contacts. Screening is made on a database of suitable homologous complexes supports (models or structures) previously calculated with the pipeline @tome.
Receptors were assigned to the databases of species. You must choose one database to make your study.

Select database:

[Code of database name = NR_"Species"_ "Identity threshold of crystallographic templates" (Date of creation) ]

Study Ref: Delfosse et al, PNAS, 2012 - Doi: 10.1073/pnas.1203574109

1: NHR / EDC interactions: le Maire, Bourguet and Balaguer - Cell Mol Life Sci - 2010
2: @tome Server: Pons & Labesse - Nucleic Acids Research, Web Server Issue- 2009

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