deeprank icon indicating copy to clipboard operation
deeprank copied to clipboard

Published 20 hours ago • verified publisher icon DeepRank

implement Edesolvation energy in deeprank

Open LilySnow opened this issue 5 years ago • 2 comments

Hi Alex,

Currently deeprank implemented Eelec, Evdw, and BSA. But we did not implement desolvation energy in deeprank yet. Do you think we should implement it? Could you please point me to the code?

Cheers, Li

LilySnow avatar Mar 29 '19 12:03 LilySnow

For this you will need to calculate the atomic solvent accessible area for each atom. And then implement the desolation parameters and combination formula from HADDOCK. Code to be found in the HADDOCK protocols directory in edesolv.inp and def_solv_param.cns

amjjbonvin avatar Mar 29 '19 12:03 amjjbonvin

Edesolv implemented in branch issue_68_Edesolv compared with HADDOCK Edesolv on the CAPRI scoreset used in the paper. Got a Pearson correlation of 0.98. Deeprank_Haddock_edesolv

DarioMarzella avatar Jul 15 '21 18:07 DarioMarzella