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What is GLARE?

GLARE is a free software that facilitates and improves the design of chemical combinatorial libraries. This program reduces or eliminates the time a combinatorial chemist spends examining reagents which a priori cannot be part of a 'good library'. The principal objective of the algorithm behind GLARE is to provide a combinatorial set of virtual products that satisfies user defined filtering rules. Another objective is to maximize the number of reagents to give the synthetic chemist as many choices as possible and to enable subsequent filtering steps. GLARE can optimize the combinatorial product set based on multi-criterion (multi objectives optimization) such as the total molecular weight, the calculated logP, the polar surface area, the number of h-bond acceptors and donors, etc.

GLARE scientific references


New Release: 1.0b

Major highlights:

  • First release of a public domain GLARE
  • Fast and effective filtering of reagents based on product properties (web enabled)
  • Large reagent lists of thousands of compounds can be optimized
  • User defined multicriterion optimization (e.g. Lipinski rule of 5)
  • Lincensing under the very flexible OSI New BSD License
  • Command line interface
  • Only the properties of the reagents need to be pre-calculated (with your favorite software)
  • NOTE: The package is still in a beta state

Want to contribute or have problems?

Please use the forum to communicate with the gatekeeper of this project for problems, suggestions, to report a bug or to contribute back to this project.
Last site update: 26 January 2007