e-LEA3D -- Drug Design Server

URL:
http://bioinfo.ipmc.cnrs.fr/lea.html
What you can do:
Perform computer-aided drug design based on molecular fragments.
Highlights:
  • e-LEA3D is a web server that integrates three complementary tools to perform drug design.
  • The de novo drug design tool is used to invent new ligands to optimize a user-specified scoring function.
  • The composite scoring function includes both structure- and ligand-based evaluations.
  • A heuristic based on a genetic algorithm rapidly finds which fragments or combination of fragments fit a QSAR model or the binding site of a protein.
  • While the approach is ideally suited for scaffold-hopping, this module also allows a scan for possible substitutes to a user-specified scaffold.
  • The second tool offers a traditional virtual screening and filtering of an uploaded library of compounds.
  • The third module addresses the combinatorial library design that is based on a user-drawn scaffold.
Keywords:
  • drug design
  • de novo drug design
  • scaffold-hopping
  • Combinatorial library design
  • ACD applet
Literature & Tutorials:
PubMed Link: e-LEA3D: a computational-aided drug design web server
This record last updated: 06-04-2010
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