DSXONLINE v0.88 - Scoring Functions for Protein-Ligand Complexes 0 user(s) online
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DSXONLINE



While this site is still available under the old DrugScore-Online link, we completely replaced DrugScore by our new scoring function DSX. It has higher predictive power, is much more robust, is more flexible with respect to input formats and is even faster.

News

24.10.2011: The DSX paper is now available: DOI: 10.1021/ci200274q

07.05.2011: DrugScoreX is now called DSX to clarify it is completely independent from the original DrugScore implementation. Last changes are:
  • New improved CSD and PDB pair potentials
  • New improved torsion potentials
  • New SR potentials to account for solvent accessible surface
  • Scale of all potentials changed significantly (keep in mind when comparing to older versions)
  • Inconsistencies between input of mol2- or pdb-proteins removed
  • Inconsistencies between input with or without hydrogens removed

03.08.2010: We switched to a completely new DrugScore implementation called DrugScoreX also using new sets of pair potentials. For the online-version the changes in detail are:
  • Improved CSD- and PDB-potentials. Please note that potentials may change until publication of DrugScoreX. Also note that you should not compare values from the new potentials with those from the old ones.
  • SURF option is no longer available (SAS term shows no improvement in validation)
  • Protein file: may be PDB or MOL2 with a maximum of 6MB:
    • If using PDB input only ATOM entries will be regarded, hence waters etc. must be supplied seperately.
    • If using MOL2 input everything in the MOL2 file will be regarded as protein.
  • Ligand(s) file: may be MOL2 or DLG with a maximum of 20MB
    • If using DLG files (AUTODOCK solutions) and visualization mode, make sure your Pymol version supports DLG files. (If not, you may convert your DLG files using fconv)
  • Cofactors, waters and metals can be supplied in extra files (Please read the documentation about interaction modes).
  • Atom types of your input files will be reassigned by DrugScoreX
  • Raytraced previews are no longer available in the results list (lowering server load)
  • With the CSD-version, torsions may be scored optionally
  • If your ligand(s) file is from a GOLD docking with water, it is possible to consider ON-marked water in scoring
  • It is possible to consider covalently bound ligands optionally
  • Pymol visualization not only shows per atom contributions, but also bad and good contacts. If TORSION mode is used, also bad torsions will be available in the visualization. Please note that the size of the spheres is not yet adapted to the new potentials!
  • Your results will be available on the server for at least 20 days