e-LEA3D: ChemInformatic Tools and Databases
This server provides a de novo drug design engine to create new molecules either from scratch (lead-hopping) or based on a user-defined scaffold on which R-groups have to be optimized.

Alternatively, the same tool can be used to screen a library of molecules.


Brief description:

  • First, the user defines a function required to evaluate molecules. The composite scoring function may be ligand-based and/or structure-based. The sructure-based function is based on the program PLANTS, gratefully provided by Prof. Exner (University of Konstanz).

  • Second, the user selects:

    • either the drug design protocol.
      • An option allows for uploading a scaffold. In this case, the user must define the atom(s) (heavy ones connected to a hydrogen) that has to be substituted. Several substitution points may be set.
      • New The "StemDrug" option allows to start with a population of FDA approved drugs that are randomly chosen among a list of 1279 drugs. These drugs are composed of [2 - 6] legos and possess a molecular weight below 600.

    • or the screening protocol. In this case, the user uploads a library of molecules to evaluate (a filtering option is provided to discard unfitted molecules (having a score < 100%)).

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