Skip to main content
. 2011 Nov 17;51(12):3180–3198. doi: 10.1021/ci200319e

Table 6. Optimized Scoring Function Parameters (SScorpion), See Also eq 3.

interaction type (i) pairwise interaction coefficient (pi) network coefficient (ni) network threshold (nthres,i)
hydrogen bond 0.47 0.13 1
vdW 0.52 0.39 4
π–π 0.19 0.93 4
cation-dipole 0.29    
cation-π 0.61    
halogen bond 0.65    
unf_hydrogen bond –0.39    
unf_ionic –1.50    
clash_apolar –1.15    
clash_polar –1.15    
desolv_donor –0.90