advantages

best enrichment tool^[2] in structure-based drug design

generate precise poses of lead structures in a protein binding site

dock gigantic libraries by using ultra-high speed docking (< 1s / ligand)

main applications

• binding mode prediction
  For a protein with known three-dimensional structure and a small ligand molecule, FlexX accurately predicts the geometry of the protein-ligand complex within a few seconds. The intuitive GUI permits the set up of docking runs within a single minute and provides you with instantaneous visual feedback.
• virtual high-throughput screening (vHTS)
  FlexX sets new records in vHTS. You can screen a library of ~1 000 000 compounds in about 8 hours on a 30-node cluster. The new Screen-module also allows you to filter out false positives on-the-fly. If you are screening compounds from a combinatorial library, you can take advantage of a novel pharmacophore-based combinatorial docking [3] to further gain significant speed-up and enrichment.

what's new?

• FlexX is now part of LeadIT.
  It comes equipped with ReceptorIntelligence^TM,
  the world's most intuitive protein preparation wizard.

• flexible waters:
  Is the water present or absent, is it crucial or can it be replaced? Questions like these can now be adressed with the revolutionary new process to determine and flexibly handle key water molecules in the docking process.
• metal coordination:
  The fact that metal ions have a particular coordinating geometry is usually neglected, however at the same time this is a critical issues when it comes to precision in docking studies. With our new approach the statistically most significant and at the same time best fitting coordination geometry will be detected and assigned, however, can still be overwritten by a graphically assisted assignment by the user.
• SIS algorithm:
  Docking molecules with only very few directed interactions is challenging. Thus we developed a new placement algorithm that does not match triplets or pairs of interactions, but scans every interaction surface on an individual basis within the active site for the possibility of a good placement. This method is as fast as our other two algorithms. We encourage you to just give it a try using PLACEBAS 1 in the DOCKING menu.
• MOE^® interface:
  The official release of the FlexX in MOE^® interface was launched with the release of 2007.09 MOE^® and more details can be found on the MOE^® interface page or obtained from CCG and BioSolveIT. Just send us a note to FlexX_MOE@BioSolveIT.de.

complementary features

• FlexX-Pharm facilitates pharmacophore constraints for guided docking.
• FlexX^C gives you access to lightning fast docking of combinatorial libraries.
• FlexX-Ensemble is an extension for flexible protein docking.