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Can I expect the same score values in FlexX, that I obtained in GOLD when I docked the same ligands in the same protein?
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Actually, BioSolveIT does not currently have the GOLD score programmed into FlexX. The G-score is output by Tripos's CSCORE module, so we cannot guarantee that this answer is comprehensive.


First off, according to TRIPOS, the G-score has been coded along the Jones/Willett et al paper (JMB 1997 267 727ff.)

However, there are at least two differences we are aware of:
(1) G-score scores are rescaled so as to be roughly commensurate with the nominal free energies produced by most other scoring functions.
(2) Contributions from unfavorable steric interactions are capped at 0.5kcal/mol for each pair of atoms considered.

Because of these differences, scores obtained from Tripos’s implementation are generally not identical to those obtained from the function used in the GOLD program.

So obviously, the rough idea will be captured, yet there are subtleties which will prevent you from comparing original and G-score on a 1:1 basis.


In case you need more details, please consider a separate email to Tripos's support.








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Last modified Thursday, 09. Feb 2012 04:45 CET by WebMaster