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 |