e-LEA3D: ChemInformatic Tools and Databases

News



* February, 10, 2017

The "StemDrug" option allows the de novo drug design program to derive old drugs into new drug candidates.

* July, 13, 2016

The database e-Drug3D has been updated (contains 1822 structures).

* August, 7, 2015

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



* May, 19, 2015

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



* March, 6, 2015

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



* 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

1557 princeps (1822 different structures)

A cheminformatics and bioinformatics resource dedicated to Pharmacology (Molecular structures, Pharmacokinetics, Pharmacodynamics and Registration data)

Home page (Browse / Search by keyword or substructure / download)

Statistics

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):

Screen the commercial fragments extracted from FDA drugs (Pharmacophore search, Docking...)

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 (*).

New the "StemDrug" option allows to start the search with a population of FDA approved drugs that will be optimized. As Nobel laureate Sir James Black said "The most fruitful basis for the discovery of a new drug is to start with an old drug".

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 non-commercial users and there is no login requirement except for browsing the e-Drug3D database.

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