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Table 1 The Docking results of compound 28, designed compounds with vemurafenib as reference

From: Docking-based strategy to design novel flavone-based arylamides as potent V600E-BRAF inhibitors with prediction of their drug-likeness and ADMET properties

SN MolDock scorea Rerank scoreb E-interc E–H bondd
28 − 160.581 − 135.878 − 185.831 − 4.387
N1 − 164.145 − 126.882 − 173.404 − 5.098
N2 − 148.244 − 98.702 − 157.235 − 4.021
N3 − 166.413 − 141.170 − 185.847 − 4.834
Vem − 158.139 − 118.607 − 167.952 − 4.741
  1. aMoldock score was obtained from the PLP scoring functions with a new H-bond term and extra charge schemes (Molegro 2011)
  2. bRerank score is a linear combination of E-inter (electrostatic, van der Waals, H-bonding, steric) between the ligand and the protein target, and E-intra (electrostatic, van der Waals, H-bonding, sp2–sp2, torsion) of the ligand weighted by pre-defined coefficients (Molegro 2011)
  3. cE-inter is the total interaction energy between the protein and the pose
  4. dE–H bond is H bond energy