e-LEA3D: ChemInformatic Tools and Databases

News



* August, 7, 2015

The database e-Drug3D has been updated (contains 1790 princeps).



* May, 19, 2015

The database e-Drug3D has been updated (contains 1774 princeps).



* March, 6, 2015

The database e-Drug3D has been updated (contains 1746 princeps).



* April, 2, 2014

The database e-Drug3D has been updated (contains 1632 princeps).



* July, 30, 2013

The database e-Drug3D has been updated (contains 1608 princeps).



* January, 25, 2013

The database e-Drug3D has been updated (contains 1595 princeps).



* April 27, 2012

Publication:

e-Drug3D: 3D structure collections dedicated to drug repurposing and fragment-based drug design; Pihan E., Colliandre L., Guichou J.-F. and Douguet D., Bioinformatics (doi: 10.1093/bioinformatics/bts186)


* February 21, 2012

The database e-Drug3D has been updated (contains 1533 princeps).


* July 22, 2011

Release of a conformational FDA approved drugs SD File including tautomers (More...).


* June 15, 2011

The database e-Drug3D has been updated.


* August 27, 2010

Frog2 replaces Frog v1 to generate 3D conformations of molecules.


* Apr 17, 2010

Publication of the web server:

Douguet D., e-LEA3D: a computational-aided drug design web server, Nucleic Acids Research (doi:10.1093/nar/gkq322)

This website provides:

e-Drug3D

1526 princeps (1790 different structures)

Search the FDA approved drugs either by keyword or by substructure

Statistics

Click here to virtually screen the FDA's approved drug collection (Pharmacophore search, Docking...)

♦ Drugs have been analysed in terms of commercial fragments (useful in fragment-based drug discovery (FBDD or FBLD):

Click here to screen the commercial fragments extracted from FDA drugs (Pharmacophore search, Docking...)

Click here to visualize the list of commercial fragments extracted from FDA drugs

De novo drug design Invent ideas of ligand (scaffold-hopping) by the de novo drug design program LEA3D.

Here, we use fragments as building blocks (*).

Combinatorial library design Build combinatorial library of molecules.

Here, we use fragments as user R-groups to connect a user-defined scaffold.

Screening / Docking Virtually screen and dock small molecules into the structure of a target protein.
Build a molecule Draw a molecule by using the ACD applet (v.1.30) or the MarvinSketch (v5.9.0) and generate 3D coordinates by using the program Frog.
(*) Our de novo drug design building blocks have been extracted from FDA approved drugs

This website is free and open to all users and there is no login requirement.

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