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. 2021 Sep 2;11(46):29015–29028. doi: 10.1039/d1ra04460e

MM-GBSA profile of top hitsa.

Ligand ΔGBind (kcal mol−1) ΔGCoulomb (kcal mol−1) ΔGHbond (kcal mol−1) ΔGLipo (kcal mol−1) ΔGvdW (kcal mol−1)
Ribavirin 5′-triphosphate −12.34 −52.26 −3.56 −10.13 −42.45
Favipiravir-RTP −10.43 −62.15 −3.65 −4.56 −41.59
Pimodivir −5.62 −46.49 −0.89 −11.45 −38.25
Dihydropyrazolopyridinone analogue 8d −6.93 −55.35 −0.77 −10.26 −40.23
a

ΔGBind – binding energy, ΔGCoulomb – Coulomb energy, ΔGHbond – hydrogen-bonding correction, ΔGLipo – lipophilic energy and ΔGvdW – van der Waals energy.