e-LEA3D: ChemInformatic Tools and Databases
This website provides:

e-Drug3D

FDA approved drugs from 1939 to 2017

(1852 different molecular structures including structures of enantiomers and of active metabolites)

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

Login / Browse / Search by keyword or substructure / Downloads:

  • Last Structures Dataset: e-Drug3D_1852.sdf
  • Last Pharmacodynamics Dataset: e-Drug3D_1852_PD.txt
  • Last Pharmacokinetics Dataset: e-Drug3D_1852_PK.txt
  • Last Registration data Dataset: e-Drug3D_1852_RD.txt
  • Drug label files in PDF format (labels.tar.gzip)
  • Active metabolites lineage

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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 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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