ADL: AutoDock 4 and halogenated compounds

Diogo Martins diogo.stmart at gmail.com
Thu Sep 17 14:45:21 PDT 2020


No. In AutoDock 4.2 interactions involving halogens are described by the
vdW, electrostatic and desolvation potentials. Halogens carry a single
partial charge at the atomic center.

On Thu, 17 Sep 2020 at 14:29, Edmund R Marinelli <edmundmarinelli at gmail.com>
wrote:

> AutoDock VinaXB was developed to provide improved scoring for halogen
> containing compounds.  Does AutoDock 4.2 also have an analogous parameter
> set that provides improved scoring for halogen containing compounds?
>
>
>
> --
> Sent from: http://autodock.1369657.n2.nabble.com/
>
>
> ________________________________________________
> --- ADL: AutoDock List  --- http://autodock.scripps.edu/mailing_list ---
>
>


More information about the autodock mailing list