Units measure haddock score

HADDOCK
1

Good morrning,

I’m sorry for disturbing you. I’m writing this topic since I want to ask about the units measure of the Haddock Score.

Considering the following formula: HS = 0.2 Eelec + 1.0 Evdw + 1.0 Edesolv + 0.1 EAIR, which are the units measures of:

  • Haddock Score: ?
  • Eelec, Evdw, Edesolv, EAIR: ? (in the literature I found kcal mol-1 but idk if it’s correct)

I also would like to know which are the units measure of:

  • BSA
    -Z score

Thank you very much for your availability.

Chiara

The HADDOCK category is meant to discuss any HADDOCK-related issue. For general information about HADDOCK refer to HADDOCK – Bonvin Lab

2

Considering the following formula: HS = 0.2 Eelec + 1.0 Evdw + 1.0 Edesolv + 0.1 EAIR, which are the units measures of:

  • Haddock Score: ?

We give it arbitrary units (a.u.) because it should not be interpreted as a binding affinity.
(but kcal mol-1 would be the reasonable units)

  • Eelec, Evdw, Edesolv, EAIR: ? (in the literature I found kcal mol-1 but idk if it’s correct)

I also would like to know which are the units measure of:

  • BSA

A**2

  • -Z score

No units, this is purely a statistical measure (how many standard deviations you are from the mean)